Publications by authors named "Jun Jiang"

1,418 Publications

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Classroom microbiome, functional pathways and sick-building syndrome (SBS) in urban and rural schools - Potential roles of indoor microbial amino acids and vitamin metabolites.

Sci Total Environ 2021 Jul 7;795:148879. Epub 2021 Jul 7.

Guangdong Provincial Key Laboratory of Protein Function and Regulation in Agricultural Organisms, College of Life Sciences, South China Agricultural University, Guangzhou, Guangdong 510642, PR China; Key Laboratory of Zoonosis of Ministry of Agriculture and Rural Affairs, South China Agricultural University, Guangzhou, Guangdong 510642, PR China; Guangdong Laboratory for Lingnan Modern Agriculture, South China Agricultural University, Guangzhou, Guangdong 510642, PR China. Electronic address:

Sick building symptoms (SBS) are defined as non-specific symptoms related to indoor exposures, including mucosal symptoms in eye, nose, throat, and skin, and general symptoms as headache and tiredness. Indoor microbial composition is associated with SBS symptoms, but the impact of microbial functional genes and potential metabolic products has not been characterized. We conducted a shotgun microbial metagenomic sequencing for vacuum dust collected in urban and rural schools in Shanxi province, China. SBS symptoms in students were surveyed, and microbial taxa and functional pathways related to the symptoms were identified using a multi-level linear regression model. SBS symptoms were common in students, and the prevalence of ocular and throat symptoms, headache, and tiredness was higher in urban than in rural areas (p < 0.05). A significant higher microbial α-diversity was found in rural areas than in urban areas (Chao1, p = 0.001; ACE, p = 0.002). Also, significant variation in microbial taxonomic and functional composition (β-diversity) was observed between urban and rural areas (p < 0.005). Five potential risk Actinobacteria species were associated with SBS symptoms (p < 0.01); students in the classrooms with a higher abundance of an unclassified Geodermatophilaceae, Geodermatophilus, Fridmanniella luteola, Microlunatus phosphovorus and Mycetocola reported more nasal and throat symptoms and tiredness. Students with a higher abundance of an unclassified flavobacteriaceae reported fewer throat symptoms and tiredness. The abundance of microbial metabolic pathways related to the synthesis of B vitamins (biotin and folate), gamma-aminobutyric acid (GABA), short-chain fatty acids (SCFAs), and peptidoglycan and were protectively (negatively) associated with SBS symptoms (FDR < 0.05). The result is consistent with human microbiota studies, which reported that these microbial products are extensively involved in immunological processes and anti-inflammatory effects. This is the first study to report the functional potential of the indoor microbiome and the occurrence of SBS, providing new insights into the potential etiologic mechanisms in chronic inflammatory diseases.
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http://dx.doi.org/10.1016/j.scitotenv.2021.148879DOI Listing
July 2021

Identification of the Hub Genes in Alzheimer's Disease.

Comput Math Methods Med 2021 15;2021:6329041. Epub 2021 Jul 15.

Department of Neurology, Minhang Branch, Zhongshan Hospital, Fudan University, 170 Xinsong Road, 201199 Shanghai, China.

Purpose: Alzheimer's disease (AD) is considered to be the most common neurodegenerative disease and also one of the major fatal diseases affecting the elderly, thus bringing a huge burden to society. Therefore, identifying AD-related hub genes is extremely important for developing novel strategies against AD.

Materials And Methods: Here, we extracted the gene expression profile GSE63061 from the National Center for Biotechnology Information (NCBI) GEO database. Once the unverified gene chip was removed, we standardized the microarray data after quality control. We utilized the Limma software package to screen the differentially expressed genes (DEGs). We conducted Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) analyses of DEGs. Subsequently, we constructed a protein-protein interaction (PPI) network using the STRING database.

Result: We screened 2169 DEGs, comprising 1313 DEGs with upregulation and 856 DEGs with downregulation. Functional enrichment analysis showed that the response of immune, the degranulation of neutrophils, lysosome, and the differentiation of osteoclast were greatly enriched in DEGs with upregulation; peptide biosynthetic process, translation, ribosome, and oxidative phosphorylation were dramatically enriched in DEGs with downregulation. 379 nodes and 1149 PPI edges were demonstrated in the PPI network constructed by upregulated DEGs; 202 nodes and 1963 PPI edges were shown in the PPI network constructed by downregulated DEGs. Four hub genes, including GAPDH, RHOA, RPS29, and RPS27A, were identified to be the newly produced candidates involved in AD pathology.

Conclusion: GAPDH, RHOA, RPS29, and RPS27A are expected to be key candidates for AD progression. The results of this study can provide comprehensive insight into understanding AD's pathogenesis and potential new therapeutic targets.
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http://dx.doi.org/10.1155/2021/6329041DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8302378PMC
July 2021

Identification and Validation of the Immune Regulator CXCR4 as a Novel Promising Target for Gastric Cancer.

Front Immunol 2021 12;12:702615. Epub 2021 Jul 12.

Endoscopy Center, Minhang Hospital, Fudan University, Shanghai, China.

Immune checkpoint blockade has attracted a lot of attention in the treatment of human malignant tumors. We are trying to establish a prognostic model of gastric cancer (GC) based on the expression profile of immunoregulatory factor-related genes. Based on the TCGA database, we identified 234 differentially expressed immunoregulatory factors. Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) conducted enrichment analysis to clarify the biological functions of differential expression of immunoregulatory factors. STRING database predicted the interaction network between 234 differently expressed immune regulatory factors. The expression of 11 immunoregulatory factors was significantly related to the overall survival of gastric cancer patients. Univariate Cox regression analysis, Kaplan-Meier analysis and multivariate Cox regression analysis found that immunomodulatory factors were involved in the progression of gastric cancer and promising biomarkers for predicting prognosis. Among them, CXCR4 was related to the low survival of GC patients and a key immunomodulatory factor in GC. Based on TCGA data, the high expression of CXCR4 in GC was positively correlated with the advanced stage and grade of gastric cancer and related to poor prognosis. Univariate analysis and multivariate analysis indicated that CXCR4 was an independent prognostic indicator for TCGA gastric cancer patients. functional studies had shown that CXCR4 promoted the proliferation, migration, and invasion of gastric cancer cells. In summary, this study has determined the prognostic value of 11 immunomodulatory factors in gastric cancer. CXCR4 is an independent prognostic indicator for gastric cancer patients, which may help to improve the individualized prognostic prediction of GC and provide candidates for the diagnosis and treatment of GC.
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http://dx.doi.org/10.3389/fimmu.2021.702615DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8311657PMC
July 2021

Effects of dietary tryptophan on muscle growth, protein synthesis, and antioxidant capacity in hybrid catfish .

Br J Nutr 2021 Jul 29:1-35. Epub 2021 Jul 29.

College of Animal Science and Technology, Sichuan Agricultural University, Chengdu 611130, China.

The present study evaluated effects of dietary supplementation with tryptophan (Trp) on muscle growth, protein synthesis, and antioxidant capacity in hybrid catfish Pelteobagrus vachelli♀ × Leiocassis longirostris♂. Fish were fed six different diets containing 2.6 (control), 3.1, 3.7, 4.2, 4.7, and 5.6 g Trp kg-1 diet for 56 days, respectively. Results showed that dietary Trp significantly (1) improved muscle protein content, fiber density, and frequency of fiber diameter; (2) up-regulated the mRNA levels of PCNA, myf5, MyoD1, MyoG, MRF4, IGF-I, IGF-II, IGF-IR, PIK3Ca, TOR, 4EBP1, and S6K1; (3) increased phosphorylation levels of AKT, TOR, and S6K1; (4) decreased contents of MDA and PC, and increased activities of CAT, GST, GR, ASA, and AHR; (5) up-regulated mRNA levels of CuZnSOD, CAT, GST, GPx, GCLC, and Nrf2, and decreased Keap1 mRNA level; (6) increased nuclear Nrf2 protein level and the intranuclear antioxidant response element binding ability, and reduced Keap1 protein level. These results indicated that dietary Trp improved muscle growth, protein synthesis as well as antioxidant capacity, which might be partly related to myogenic regulatory factors (MRFs), IGFs/PIK3Ca/AKT/TOR, and Keap1/Nrf2 signaling pathways. Finally, based on the quadratic regression analysis of muscle protein and MDA contents, the optimal Trp requirements of hybrid catfish (21.82-39.64 g) were estimated to be 3.94 and 3.93 g Trp kg-1 diet (9.57 and 9.54 g kg-1 of dietary protein), respectively.
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http://dx.doi.org/10.1017/S0007114521002828DOI Listing
July 2021

Vertical differentiation of soil organic carbon in mature natural forests in China.

Ying Yong Sheng Tai Xue Bao 2021 Jul;32(7):2371-2377

South China Botanical Garden, Chinese Academy of Sciences, Guangzhou 510650, China.

We analyzed the effects of meteorological factors and soil properties on vertical variation of SOC, based on soil organic carbon (SOC) density in different soil layers (0-10, 10-20, 20-30, 30-50, and 50-100 cm) from 131 mature natural forests in different climate zones in China. The results showed that SOC density decreased with increasing soil depth (0-30 cm) in temperate coniferous, temperate deciduous broadleaved, subtropical deciduous broadleaved and subtropical evergreen broadleaved forests. There were significant regional variations of SOC density in 0-100 cm soil layer. SOC density of 0-100 cm soil layer in temperate coniferous forests was higher than temperate deciduous broadleaved forests, and was higher in subtropical evergreen broadleaved forests than subtropical deciduous broadleaved forests. SOC density was significantly positively correlated with soil clay content, mean annual precipitation, and aboveground net primary production, and significantly negatively correlated with soil pH and mean annual temperature. Mean annual precipitation and mean annual temperature influenced input and output of SOC, while soil pH and clay content affected SOC accumulation. Therefore, protecting mature natural coniferous and evergreen broadleaved forests would benefit forest carbon sequestration in China.
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http://dx.doi.org/10.13287/j.1001-9332.202107.007DOI Listing
July 2021

Hexameric to Trimeric Lanthanide-Included Selenotungstates and Their 2D Honeycomb Organic-Inorganic Hybrid Films Used for Detecting Ochratoxin A.

ACS Appl Mater Interfaces 2021 Aug 21;13(30):35997-36010. Epub 2021 Jul 21.

College of Chemistry and Chemical Engineering, Hunan University, Changsha, Hunan 410082, People's Republic of China.

Two types of organic-inorganic hybrid structure-related lanthanide (Ln)-included selenotungstates (Ln-SeTs) [HN(CH)]Na[Ce(HPTCA)(HO)(HICA)][SeWO][WO][SeWO]·64HO (, HPTCA = 1,2,3-propanetricarboxylic acid, HICA = itaconic acid) and [HN(CH)]Na[LnSeW(HO)(HPTCA)O] [SeWO]·31HO [Ln = Pr (), Nd ()] were obtained by Ln nature control. The primary frameworks of - are composed of trivacant Keggin-type [B-α-SeWO] and [SeWO] [Ln = Ce (), = 17, = 6; Ln = Pr (), Nd (), = 18, = 8] fragments bridged by organic ligands and Ln clusters. Intriguingly, Ln nature results in the degradation of hexameric to trimeric -. Besides, @DMDSA and @DMDSA composites (DMDSA·Cl = dimethyl distearylammonium chloride) were prepared through the cation exchange method, which were then reorganized to form two-dimensional (2D) honeycomb thin films by the breath figure method. Using these honeycomb thin films as electrode materials, the aptasensors were further established by utilizing methylene blue as an indicator and cDNA and Au nanoparticles as signal amplifiers to enhance the response signal so as to realize the purpose of ochratoxin A (OTA) detection. This work provides a new platform for detecting OTA and explores the application potential of POM-based composites in biological and clinical analyses.
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http://dx.doi.org/10.1021/acsami.1c10012DOI Listing
August 2021

Two-Dimensional All-in-One Sulfide Monolayers Driving Photocatalytic Overall Water Splitting.

Nano Lett 2021 Jul 19;21(14):6228-6236. Epub 2021 Jul 19.

School of Materials Science & Engineering, Beijing Key Laboratory of Construction-Tailorable Advanced Functional Materials and Green Applications, Experimental Center of Advanced Materials, Beijing Institute of Technology, Beijing 100081, China.

For realizing scalable solar hydrogen synthesis, the development of visible-light-absorbing photocatalysts capable of overall water splitting is essential. Metal sulfides can capture visible light efficiently; however, their utilization in water splitting has long been plagued by the poor resilience against hole oxidation. Herein, we report that the ZnInS monolayers with dual defects (Ag dopants and nanoholes) accessed via cation exchange display stoichiometric H and O evolution in pure water under visible light irradiation. In-depth characterization and modeling disclose that the dual-defect structure endows the ZnInS monolayers with optimized light absorption and carrier dynamics. More significantly, the dual defects cooperatively function as active sites for water oxidation (Ag dopants) and reduction (nanoholes), thus leading to steady performance in photocatalytic overall water splitting without the assistance of cocatalysts. This work demonstrates a feasible way for fulfilling "all-in-one" photocatalyst design and manifests its great potential in addressing the stability issues associated with sulfide-based photocatalysts.
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http://dx.doi.org/10.1021/acs.nanolett.1c02008DOI Listing
July 2021

The Related Factors of Hyperuricemia in IgA Nephropathy.

Iran J Kidney Dis 2021 Jul;15(4):256-262

Department of Nephrology, the First Affiliated Hospital of University of Science and Technology of China, China.

Introduction: Many factors, such as increased serum creatinine, increased blood pressure and abnormal urine protein, may lead to poor prognosis of IgA nephropathy (IgAN). The features of IgAN are also affected by uric acid, but its effect on the prognosis is less reported. We therefore systematically investigated the possible correlation of IgAN with hyperuricemia (HUA) and their prognosis.

Methods: Two groups (HUA group and uric acid normal group) were included of 178 IgAN patients. The indexes in the clinic and pathology were compared; logistic regression and renal survival were used to speculate the correlated factors of HUA in IgAN and their prognosis.

Results: HUA group had higher serum urea nitrogen, serum creatinine, total cholesterol, 24-hour urinary protein quantity, percentage of CKD3⁃5, the thickness of arteriole, glomerular mesangial hyperplasia, tubular atrophy, glomerulosclerosis, interstitial fibrosis and the area of infiltration of inflammatory cells (ICI), lower eGFR and serum albumin-to-creatinine ratios (P < .05). Total cholesterol and ICI in X2 were independent related factors of HUA given by the analysis of logistic regression (P < .05). No correlation was found in HUA and normal group used by Kaplan- Meier (P > .05).

Conclusion: Severer renal pathological injures (glomeruli, tubules or interstitium) were found in IgAN. Besides, total cholesterol and the area of infiltration of inflammatory cells were independent related factors of hyperuricemia in IgAN.
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July 2021

Dicom_wsi: A Python Implementation for Converting Whole-Slide Images to Digital Imaging and Communications in Medicine Compliant Files.

J Pathol Inform 2021 11;12:21. Epub 2021 May 11.

Department of Health Sciences Research, Division of Biomedical Statistics and Informatics, Mayo College of Medicine, Rochester, Minnesota, USA.

Background: Adoption of the Digital Imaging and Communications in Medicine (DICOM) standard for whole slide images (WSIs) has been slow, despite significant time and effort by standards curators. One reason for the lack of adoption is that there are few tools which exist that can meet the requirements of WSIs, given an evolving ecosystem of best practices for implementation. Eventually, vendors will conform to the specification to ensure enterprise interoperability, but what about archived slides? Millions of slides have been scanned in various proprietary formats, many with examples of rare histologies. Our hypothesis is that if users and developers had access to easy to use tools for migrating proprietary formats to the open DICOM standard, then more tools would be developed as DICOM first implementations.

Methods: The technology we present here is dicom_wsi, a Python based toolkit for converting any slide capable of being read by the OpenSlide library into DICOM conformant and validated implementations. Moreover, additional postprocessing such as background removal, digital transformations (e.g., ink removal), and annotation storage are also described. dicom_wsi is a free and open source implementation that anyone can use or modify to meet their specific purposes.

Results: We compare the output of dicom_wsi to two other existing implementations of WSI to DICOM converters and also validate the images using DICOM capable image viewers.

Conclusion: dicom_wsi represents the first step in a long process of DICOM adoption for WSI. It is the first open source implementation released in the developer friendly Python programming language and can be freely downloaded at .
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http://dx.doi.org/10.4103/jpi.jpi_88_20DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8274303PMC
May 2021

Natural killer T cell/IL-4 signaling promotes bone marrow-derived fibroblast activation and M2 macrophage-to-myofibroblast transition in renal fibrosis.

Int Immunopharmacol 2021 Jul 6;98:107907. Epub 2021 Jul 6.

Department of Anesthesiology, The First Affiliated Hospital of SUN YAT-SEN University, Guangzhou 510080, China.

Renal fibrosis is a histological manifestation of chronic kidney disease. Natural killer T (NKT) cells have a critical role in the pathogenesis of fibrotic disorder. However, the role of NKT cells in regulating kidney fibrosis remains largely unknown. In the current study, we showed that the percentages of NKT cells and NKT-IL-4 cells were notably increased in folic acid (FA) and obstructive nephropathy. CD1d deficiency protected mice from renal fibrosis induced by FA and obstructive injury. Specifically, Loss of CD1d reduced bone marrow-derived myofibroblasts and CD206/α-smooth muscle actin cells in the kidneys of injured mice. But mice treated with α-galactosylceramide (α-GC, a specific activator of NKT cells) developed more severe fibrosis, accumulated more myeloid myofibroblasts and M2 macrophages-myofibroblasts transition (M2MMT) cells in FA injured kidneys. Furthermore, IL-4 expression was markedly reduced in CD1d deficiency mice but increased in α-GC-treated mice. Administration of IL-4 abrogates the inhibiting effect of CD1d deficiency on renal fibrosis, bone marrow-derived fibroblasts activation, and M2MMT in FA injured kidneys. Conversely, pharmacological inhibition of IL-4 attenuated the development of renal fibrosis, decreased bone marrow-derived myofibroblasts, and suppressed M2MMT. Thus, this study revealed a novel role of NKT cells in the bone marrow-derived fibroblasts activation and M2MMT during renal fibrosis. Targeting NKT cell/IL-4 signaling may be an effective treatment for renal fibrosis.
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http://dx.doi.org/10.1016/j.intimp.2021.107907DOI Listing
July 2021

In-Plane Ferroelectric Domain Wall Memory with Embedded Electrodes on LiNbO Thin Films.

ACS Appl Mater Interfaces 2021 Jul 9;13(28):33291-33299. Epub 2021 Jul 9.

State Key Laboratory of ASIC & System School of Microelectronics, Fudan University, Shanghai 200433, China.

With the formation of mesa-like cells at their surfaces, LiNbO thin films are useful for integrating high-density domain wall memory. However, the material is too hard and inert to etch the cells with inclined side edges that help to diminish polarization retention. Moreover, etching could damage the ferroelectricity of the film. To overcome these drawbacks in forming memory cells directly, we developed a technique to deposit two gapped electrodes in the film surface, without needing to etch the film. While applying an in-plane write voltage above a coercive voltage, the domain within the gap is reversibly switched along with the creation/erasure of conducting domain walls against the peripheral unswitched domain. This technique enables "on"/"off" current read of the written information. Unfortunately, the switched domain within the gap generally has poor retention and a weak wall current arises from the presence of a strong depolarization field. To overcome this problem, we fabricated a type of embedded electrode that diffuses thickness-wise into the LiNbO thin film to form a parallel-plate-like structure to screen the depolarization field. The switched domains now had good retention and carry large wall currents. Alternatively, without the embedded electrodes, the switched domains within the cells can be stabilized with increasing gap distance above a critical length of 320 nm. The two methods foreshadow the possibility in the future to fabricate damage-free LiNbO memory cells without etching.
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http://dx.doi.org/10.1021/acsami.1c08022DOI Listing
July 2021

Analysis of two-level systems and mechanical loss in amorphous ZrO-doped TaO by non-cage-breaking and cage-breaking transitions.

J Chem Phys 2021 May;154(17):174502

Department of Physics and the Quantum Theory Project, University of Florida, Gainesville, Florida 32611, USA.

The energy landscape of ZrO-doped amorphous TaO is explored in this work. With models corresponding to experimental concentrations of 50% Zr and 50% Ta cations, we search for, gather, and analyze two-level systems (TLSs) from molecular dynamic simulations. The mechanical loss function is calculated for each TLS individually. The results show that TLS with low asymmetry and large elastic coupling constants contribute the most to mechanical loss. We identify these as "bad actors." The higher barriers relate to the mechanical loss at higher temperatures. The concept of the oxygen cage that describes the local structural environment surrounding a metal ion is introduced. The existence of a drastic change in local environment, or a cage-breaking process, enables us to understand the double peaks present in the asymmetry distribution and provides a pictorial interpretation to distinguish two types of TLS. Quantitatively, a cage-breaking event is related to at least one large distance change in an atom-atom pair, and non-cage-breaking transitions have only small rearrangements. The majority of TLSs are cage-breaking transitions, but non-cage-breaking TLS transitions show higher average mechanical loss in ZrO-doped TaO. By decomposing the contributions to mechanical loss, we find that the low temperature loss peak near 40 K mainly comes from non-cage-breaking TLS transitions and the second loss peak near 120 K originates from cage-breaking TLS transitions. This finding is important for understanding the interplay between the atomic structure of TLS and mechanical loss.
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http://dx.doi.org/10.1063/5.0046332DOI Listing
May 2021

Intraoperative Stent-Graft-Induced Aortic Intimal Intussusception During TEVAR for Type B Aortic Dissection.

J Endovasc Ther 2021 Jul 7:15266028211028213. Epub 2021 Jul 7.

Department of Vascular Surgery, Institute of Vascular Surgery, Zhongshan Hospital, Fudan University, Shanghai, China.

Background: Aortic intimal intussusception is well described in the natural progression of type A aortic dissection. Only 3 cases of aortic intimal intussusception were reported to be related to thoracic endovascular aortic repair (TEVAR) for Stanford type B aortic dissection. In our study, we are reporting a rare but potentially fatal complication, the intraoperative stent-graft (SG)-induced aortic intimal intussusception (ISAII); this study reports a series of endovascular repair for ISAII cases. By presenting the ISAII definition, the diagnostic steps to rule out or to identify the condition, and the techniques to resolve it, we intended to raise the awareness of this severe complication, so that physicians can adapt to overcome the complications while performing TEVAR.

Materials And Methods: ISAII was defined as the partial or circumferential disruption of the distal intimal flap as an intraoperative complication of endovascular treatment. From January 2014 to June 2020, 1,096 patients underwent TEVAR for Stanford type B aortic dissection at our hospital. Among them, 14 ISAII complications were witnessed. All these patients underwent endovascular repair for ISAII lesions, and their data were extracted for analysis.

Results: The ISAII lesions were classified into 3 types according to their location in different aortic segments: type I, ISAII was limited within the intended SG coverage segment; type II, ISAII occurred after SG introduction or deployment, and the detached intimal flap extended beyond the intended SG coverage segment but did not affect the abdominal aortic visceral branches; type III, ISAII occurred during SG introduction or deployment, and the detached intimal flap descended to the abdominal aortic segment with visceral branches. Our results showed ISAII as a rare complication with an incidence of 1.28% (14/1096), and endovascular repair for all types of ISAII is an effective treatment. With a mean follow-up of 27.36 months (range 5-71 months), all the ISAII lesions were stable, and all the major aortic branches, SGs, and bare stents were patent.

Conclusions: The management of this potentially devastating intraoperative complication relies on accurate diagnosis and prompt management. Our results suggested that endovascular repair for ISAII is effective and durable for correcting this complication.

Graphical Abstract: [Formula: see text].
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http://dx.doi.org/10.1177/15266028211028213DOI Listing
July 2021

AI-based spectroscopic monitoring of real-time interactions between SARS-CoV-2 and human ACE2.

Proc Natl Acad Sci U S A 2021 06;118(26)

Hefei National Laboratory for Physical Sciences at the Microscale, Chinese Academy of Sciences Center for Excellence in Nanoscience, School of Chemistry and Materials Science, University of Science and Technology of China, Hefei, Anhui 230026, People's Republic of China

The novel coronavirus, severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), invades a human cell via human angiotensin-converting enzyme 2 (hACE2) as the entry, causing the severe coronavirus disease (COVID-19). The interactions between hACE2 and the spike glycoprotein (S protein) of SARS-CoV-2 hold the key to understanding the molecular mechanism to develop treatment and vaccines, yet the dynamic nature of these interactions in fluctuating surroundings is very challenging to probe by those structure determination techniques requiring the structures of samples to be fixed. Here we demonstrate, by a proof-of-concept simulation of infrared (IR) spectra of S protein and hACE2, that time-resolved spectroscopy may monitor the real-time structural information of the protein-protein complexes of interest, with the help of machine learning. Our machine learning protocol is able to identify fine changes in IR spectra associated with variation of the secondary structures of S protein of the coronavirus. Further, it is three to four orders of magnitude faster than conventional quantum chemistry calculations. We expect our machine learning protocol would accelerate the development of real-time spectroscopy study of protein dynamics.
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http://dx.doi.org/10.1073/pnas.2025879118DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8256048PMC
June 2021

Chiral Phosphoric Acid Promoted Chiral 1H NMR Analysis of Atropisomeric Quinolines.

Front Chem 2021 10;9:672704. Epub 2021 Jun 10.

College of Chemistry and Materials Engineering, Wenzhou University, Wenzhou, China.

An efficient enantioselective NMR analysis of atropisomeric quinolines in the promotion of chiral phosphoric acid is described, in which a variety of racemic 4-aryl quinolines were well-recognized with up to 0.17 ppm ΔΔδ value. Additionally, the optical purities of different nonracemic substrates could be evaluated fast via NMR analysis with high accuracy.
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http://dx.doi.org/10.3389/fchem.2021.672704DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8222546PMC
June 2021

The Spatial Distribution of Relative Corneal Refractive Power Shift and Axial Growth in Myopic Children: Orthokeratology Versus Multifocal Contact Lens.

Front Neurosci 2021 9;15:686932. Epub 2021 Jun 9.

School of Ophthalmology and Optometry, Wenzhou Medical University, Wenzhou, China.

Purpose: To determine if the spatial distribution of the relative corneal refractive power shift (RCRPS) explains the retardation of axial length (AL) elongation after treatment by either orthokeratology (OK) or multifocal soft contact lenses (MFCLs).

Methods: Children (8-14 years) were enrolled in the OK ( = 35) or MFCL ( = 36) groups. RCRPS maps were derived by computing the difference between baseline and 12-month corneal topography maps and then subtracting the apex values. Values at the same radius were averaged to obtain the RCRPS profile, from which four parameters were extracted: (1) Half_x and (2) Half_y, i.e., the x- and y-coordinates where each profile first reached the half peak; (3) Sum4 and (4) Sum7, i.e., the summation of powers within a corneal area of 4- and 7-mm diameters. Correlations between AL elongation and these parameters were analyzed by multiple linear regression.

Results: AL elongation in the OK group was significantly smaller than that in the MFCL group ( = 0.040). Half_x and Half_y were also smaller in the OK group than the MFCL group ( < 0.001 each). Half_x was correlated with AL elongation in the OK group ( = 0.005), but not in the MFCL group ( = 0.600). In an analysis that combined eyes of both groups, Half_x was correlated with AL elongation (β = 0.161, 0.001).

Conclusions: The OK-induced AL elongation and associated RCRPS Half_x were smaller than for the MFCL. Contact lenses that induce RCRPS closer to the corneal center may exert better myopia control.
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http://dx.doi.org/10.3389/fnins.2021.686932DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8219929PMC
June 2021

Tailoring electrocatalytic activity of in situ crafted perovskite oxide nanocrystals via size and dopant control.

Proc Natl Acad Sci U S A 2021 Jun;118(25)

School of Materials Science and Engineering, Georgia Institute of Technology, Atlanta, GA 30332;

Perovskite oxides (ABO) have been widely recognized as a class of promising noble-metal-free electrocatalysts due to their unique compositional flexibility and structural stability. Surprisingly, investigation into their size-dependent electrocatalytic properties, in particular barium titanate (BaTiO), has been comparatively few and limited in scope. Herein, we report the scrutiny of size- and dopant-dependent oxygen reduction reaction (ORR) activities of an array of judiciously designed pristine BaTiO and doped BaTiO (i.e., La- and Co-doped) nanoparticles (NPs). Specifically, a robust nanoreactor strategy, based on amphiphilic star-like diblock copolymers, is employed to synthesize a set of hydrophobic polymer-ligated uniform BaTiO NPs of different sizes (≤20 nm) and controlled compositions. Quite intriguingly, the ORR activities are found to progressively decrease with the increasing size of BaTiO NPs. Notably, La- and Co-doped BaTiO NPs display markedly improved ORR performance over the pristine counterpart. This can be attributed to the reduced limiting barrier imposed by the formation of -OOH species during ORR due to enhanced adsorption energy of intermediates and the possibly increased conductivity as a result of change in the electronic states as revealed by our density functional theory-based first-principles calculations. Going beyond BaTiO NPs, a variety of other ABO NPs with tunable sizes and compositions may be readily accessible by exploiting our amphiphilic star-like diblock copolymer nanoreactor strategy. They could in turn provide a unique platform for both fundamental and practical studies on a suite of physical properties (dielectric, piezoelectric, electrostrictive, catalytic, etc.) contingent upon their dimensions and compositions.
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http://dx.doi.org/10.1073/pnas.2014086118DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8237576PMC
June 2021

Editing flagellin derivatives for exploration of potent radioprotective agents.

Eur J Pharmacol 2021 Sep 18;907:174259. Epub 2021 Jun 18.

State Key Laboratory of Radiation Medicine and Protection, School for Radiological and Interdisciplinary Sciences (RAD-X), Collaborative Innovation Center of Radiological Medicine of Jiangsu Higher Education Institutions, Soochow University, Suzhou, 215123, Jiangsu, China. Electronic address:

Exploration of medical radiation countermeasures (MRCs) has great implications in protection of mammals from radiation damages. While flagellin has been recently reported to show radioprotective effects, the relationships between flagellin structure and radioprotective activity are rarely explored. Herein, we deliberately edited the amino acid sequence of flagellin in its binding domain with toll-like receptor 5 (TLR5) for exploration of potent flagellin derivatives (Fds). An in vitro screening paradigm was developed to examine the radioprotective effects of six engineered Fds. Notably, mutation of 103 threonine on flagellin into asparagine resulted in a potent MRC candidate (Fd-T103N) displaying 1.28-fold increment of interactions with TLR5. Fd-T103N was able to further activate NF-κB pathway, induce immune protective cytokine (e.g. G-CSF) release, and significantly ameliorate γ-irradiation induced cell death. The protection effects of Fd-T103N were further validated in mice exposed to 10 Gy γ-irradiations. Compared to parent flagellin, Fd-T103N treatment showed higher G-CSF release in mouse blood, lower intestine damages, and 13% increments of mouse survival rates. In short, the established predictive paradigm could greatly reduce the labor-, time- and animal-costs in exploration of MRC candidates. Fd-T103N is a promising candidate of investigational new drug for radioprotection.
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http://dx.doi.org/10.1016/j.ejphar.2021.174259DOI Listing
September 2021

Lactate Modulates Cellular Metabolism Through Histone Lactylation-Mediated Gene Expression in Non-Small Cell Lung Cancer.

Front Oncol 2021 2;11:647559. Epub 2021 Jun 2.

Department of Scientific Research Office, Affiliated Hospital of Qinghai University, Xining, China.

Lactate has been observed to fuel TCA cycle and is associated with cancer progression in human lung cancer, the leading cause of cancer deaths worldwide, but the effect of lactate on lung cancer metabolism is rarely reported. In this study, disordered metabolism in non-small cell lung cancer was demonstrated by increased G6PD and SDHA protein levels immunofluorescence, and up-regulated lactate dehydrogenase was found to be associated with poor prognosis. Then flow cytometry and Seahorse XFe analyzer were utilized to detect the effect of lactate on glycolysis and mitochondrial function in non-small cell lung cancer cells. The results show that in non-small cell lung cancer cells lactate attenuates glucose uptake and glycolysis while maintaining mitochondrial homeostasis as indicated by improved mitochondrial membrane potential. Further exploration found that mRNA levels of glycolytic enzymes (, ) and TCA cycle enzymes (, ) are respectively down-regulated and up-regulated by lactate, and increased histone lactylation was observed in promoters of and chromatin immunoprecipitation assay. Taken together, the above results indicate that lactate modulates cellular metabolism at least in part through histone lactylation-mediated gene expression in non-small cell lung cancer.
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http://dx.doi.org/10.3389/fonc.2021.647559DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8208031PMC
June 2021

Ovarian cancer modulates the immunosuppressive function of CD11bGr1 myeloid cells via glutamine metabolism.

Mol Metab 2021 Jun 16;53:101272. Epub 2021 Jun 16.

Division of Gynecology Oncology, Department of Women's Health Services, Henry Ford Cancer Institute and Henry Ford Health System, Detroit, MI, USA; Department of Oncology, Wayne State University, Detroit, MI, USA. Electronic address:

Objective: Immature CD11b  Gr1 myeloid cells that acquire immunosuppressive capability, also known as myeloid-derived suppressor cells (MDSCs), are a heterogeneous population of cells that regulate immune responses. Our study's objective was to elucidate the role of ovarian cancer microenvironment in regulating the immunosuppressive function of CD11bGr1 myeloid cells.

Methods: All studies were performed using the intraperitoneal ID8 syngeneic epithelial ovarian cancer mouse model. Myeloid cell depletion and immunotherapy were carried out using anti-Gr1 mAb, gemcitabine treatments, and/or anti-PD1 mAb. The treatment effect was assessed by a survival curve, in situ luciferase-guided imaging, and histopathologic evaluation. Adoptive transfer assays were carried out between congenic CD45.2 and CD45.1 mice. Immune surface and intracellular markers were assessed by flow cytometry. ELISA, western blot, and RT-PCR techniques were employed to assess the protein and RNA expression of various markers. Bone marrow-derived myeloid cells were used for ex-vivo studies.

Results: The depletion of Gr1 immunosuppressive myeloid cells alone and in combination with anti-PD1 immunotherapy inhibited ovarian cancer growth. In addition to the adoptive transfer studies, these findings validate the role of immunosuppressive CD11bGr1 myeloid cells in promoting ovarian cancer. Mechanistic investigations showed that ID8 tumor cells and their microenvironments produced recruitment and regulatory factors for immunosuppressive CD11bGr1 myeloid cells. CD11bGr1 myeloid cells primed by ID8 tumors showed increased immunosuppressive marker expression and acquired an energetic metabolic phenotype promoted primarily by increased oxidative phosphorylation fueled by glutamine. Inhibiting the glutamine metabolic pathway reduced the increased oxidative phosphorylation and decreased immunosuppressive markers' expression and function. Dihydrolipoamide succinyl transferase (DLST), a subunit of α-KGDC in the TCA cycle, was found to be the most significantly elevated gene in tumor-primed myeloid cells. The inhibition of DLST reduced oxidative phosphorylation, immunosuppressive marker expression and function in myeloid cells.

Conclusion: Our study shows that the ovarian cancer microenvironment can regulate the metabolism and function of immunosuppressive CD11b  Gr1 myeloid cells and modulate its immune microenvironment. Targeting glutamine metabolism via DLST in immunosuppressive myeloid cells decreased their activity, leading to a reduction in the immunosuppressive tumor microenvironment. Thus, targeting glutamine metabolism has the potential to enhance the success of immunotherapy in ovarian cancer.
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http://dx.doi.org/10.1016/j.molmet.2021.101272DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8267600PMC
June 2021

Hydrogen Production via Hydrolysis and Alcoholysis of Light Metal-Based Materials: A Review.

Nanomicro Lett 2021 Jun 5;13(1):134. Epub 2021 Jun 5.

School of Chemical and Biomolecular Engineering, The University of Sydney, Sydney, NSW, 2006, Australia.

As an environmentally friendly and high-density energy carrier, hydrogen has been recognized as one of the ideal alternatives for fossil fuels. One of the major challenges faced by "hydrogen economy" is the development of efficient, low-cost, safe and selective hydrogen generation from chemical storage materials. In this review, we summarize the recent advances in hydrogen production via hydrolysis and alcoholysis of light-metal-based materials, such as borohydrides, Mg-based and Al-based materials, and the highly efficient regeneration of borohydrides. Unfortunately, most of these hydrolysable materials are still plagued by sluggish kinetics and low hydrogen yield. While a number of strategies including catalysis, alloying, solution modification, and ball milling have been developed to overcome these drawbacks, the high costs required for the "one-pass" utilization of hydrolysis/alcoholysis systems have ultimately made these techniques almost impossible for practical large-scale applications. Therefore, it is imperative to develop low-cost material systems based on abundant resources and effective recycling technologies of spent fuels for efficient transport, production and storage of hydrogen in a fuel cell-based hydrogen economy.
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http://dx.doi.org/10.1007/s40820-021-00657-9DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8179885PMC
June 2021

B(CF)-catalyzed O-H insertion reactions of diazoalkanes with phosphinic acids.

Org Biomol Chem 2021 Jul;19(26):5772-5776

College of Chemistry and Chemical Engineering, Guangxi University, Nanning, 530004, P. R. China. and Guangxi Key Laboratory of Electrochemical Energy Materials, Nanning, Guangxi 530004, P. R. China.

A highly efficient base-, metal-, and oxidant-free catalytic O-H insertion reaction of diazoalkanes and phosphinic acids in the presence of B(C6F5)3 has been developed. This powerful methodology provides a green approach towards the synthesis of a broad spectrum of α-phosphoryloxy carbonyl compounds with good to excellent yields (up to 99% yield). The protocol features the advantages of operational simplicity, high atom economy, practicality, easy scalability and environmental friendliness.
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http://dx.doi.org/10.1039/d1ob01035bDOI Listing
July 2021

Copper-catalyzed P-H insertion reactions of sulfoxonium ylides.

Org Biomol Chem 2021 Jul;19(26):5767-5771

College of Chemistry and Chemical Engineering, Guangxi University, Nanning, 530004, P. R. China. and Guangxi Key Laboratory of Electrochemical Energy Materials, Nanning, Guangxi 530004, P. R. China.

A copper-catalyzed P-H insertion reaction between sulfoxonium ylides and H-phosphorus oxides has been demonstrated, furnishing α-phosphonyl carboxylate derivatives in 41-93% yields. This methodology utilizing bench-stable and thermodynamically stable sulfoxonium ylides as carbene precursors in the presence of the inexpensive and readily available copper catalyst shows advantages such as mild reaction conditions, good functional group compatibility, and easy scale-up, which make this protocol attractive for large-scale chemical processing and processing at the industrial scale.
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http://dx.doi.org/10.1039/d1ob00948fDOI Listing
July 2021

Direct Oral Anticoagulants in Asian Patients with Atrial Fibrillation: Consensus Recommendations by the Asian Pacific Society of Cardiology on Strategies for Thrombotic and Bleeding Risk Management.

Eur Cardiol 2021 Feb 28;16:e23. Epub 2021 May 28.

National Heart Centre Singapore.

The disease burden of AF is greater in Asia-Pacific than other areas of the world. Direct oral anticoagulants (DOACs) have emerged as effective alternatives to vitamin K antagonists (VKA) for preventing thromboembolic events in patients with AF. The Asian Pacific Society of Cardiology developed this consensus statement to guide physicians in the management of AF in Asian populations. Statements were developed by an expert consensus panel who reviewed the available data from patients in Asia-Pacific. Consensus statements were developed then put to an online vote. The resulting 17 statements provide guidance on the assessment of stroke risk of AF patients in the region, the appropriate use of DOACs in these patients, as well as the concomitant use of DOACs and antiplatelets, and the transition to DOACs from VKAs and vice versa. The periprocedural management of patients on DOAC therapy and the management of patients with bleeding while on DOACs are also discussed.
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http://dx.doi.org/10.15420/ecr.2020.43DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8201470PMC
February 2021

miR-328-3p, a Predictor of Stroke, Aggravates the Cerebral Ischemia-Reperfusion Injury.

Int J Gen Med 2021 8;14:2367-2376. Epub 2021 Jun 8.

Department of Clinical Laboratory, the Second Hospital, Cheeloo College of Medicine, Shandong University, Jinan, 250012, Shandong, People's Republic of China.

Background: In the present study, we aimed to identify microRNAs (miRNAs) that affected the prognosis of stroke and assess their biological effects.

Materials And Methods: A high-throughput sequencing (HTS) analysis was performed to screen distinctive miRNAs in serum exosomes of stroke patients, and these miRNAs were subsequently validated using individual quantitative real-time polymerase chain reaction (qRT-PCR) in a cohort consisting of 39 stroke patients and 20 normal controls. Briefly, miR-328-3p agomir or agomir NC was injected into rats before ischemia and reperfusion (I/R) injury. Zea-Longa score, neurological severity score (mNSS), triphenyltetrazolium chloride (TTC) staining, terminal deoxynucleotidyl transferase dUTP nick end labeling (TUNEL) assay, transmission electron microscopy, and hematoxylin and eosin (H&E) staining were used to examine the brain injury. Immunohistochemistry was utilized to determine the expressions of TNF-α and IL-6.

Results: The expression of serum exosomal miR-328-3p was significantly reduced in patients with an infarct volume ≥10 cm (=0.01). Serum exosomal miR-328-3p was associated with the short-term prognosis (=0.02), and the level of miR-328-3p was an independent relative factor for short-term prognosis (OR 5.276, =0.02). The sensitivity of miR-328-3p level higher than 1.24 to predict the severity of the patient's 1-week prognosis was 70%, and the specificity was 83% (AUC=0.74, =0.02). The mNSS was higher in the miR-328-3p agomir group compared with the agomir NC group (=0.03). Neutrophil infiltration was more serious in the miR-328-3p agomir group.

Conclusion: Our study indicated that miR-328-3p played a critical predictive role in the short-term prognosis of stroke, and up-regulation of miR-328-3p aggravated cerebral I/R injury.
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http://dx.doi.org/10.2147/IJGM.S307392DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8197582PMC
June 2021

Protective effects of sodium butyrate on rotavirus inducing endoplasmic reticulum stress-mediated apoptosis via PERK-eIF2α signaling pathway in IPEC-J2 cells.

J Anim Sci Biotechnol 2021 Jun 11;12(1):69. Epub 2021 Jun 11.

Institute of Animal Nutrition, Sichuan Agricultural University, Huimin Road 211#, Chengdu, Sichuan Province, 611130, P. R. China.

Background: Rotavirus (RV) is a major pathogen that causes severe gastroenteritis in infants and young animals. Endoplasmic reticulum (ER) stress and subsequent apoptosis play pivotal role in virus infection. However, the protective mechanisms of intestinal damage caused by RV are poorly defined, especially the molecular pathways related to enterocytes apoptosis. Thus, the aim of this study was to investigate the protective effect and mechanism of sodium butyrate (SB) on RV-induced apoptosis of IPEC-J2 cells.

Results: The RV infection led to significant cell apoptosis, increased the expression levels of ER stress (ERS) markers, phosphorylated protein kinase-like ER kinase (PERK), eukaryotic initiation factor 2 alpha (eIF2α), caspase9, and caspase3. Blocking PERK pathway using specific inhibitor GSK subsequently reversed RV-induced cell apoptosis. The SB treatment significantly inhibited RV-induced ERS by decreasing the expression of glucose regulated protein 78 (GRP78), PERK, and eIF2α. In addition, SB treatment restrained the ERS-mediated apoptotic pathway, as indicated by downregulation of C/EBP homologous protein (CHOP) mRNA level, as well as decreased cleaved caspase9 and caspase3 protein levels. Furthermore, siRNA-induced GPR109a knockdown significantly suppressed the protective effect of SB on RV-induced cell apoptosis.

Conclusions: These results indicate that SB exerts protective effects against RV-induced cell apoptosis through inhibiting ERS mediated apoptosis by regulating PERK-eIF2α signaling pathway via GPR109a, which provide new ideas for the prevention and control of RV.
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http://dx.doi.org/10.1186/s40104-021-00592-0DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8194137PMC
June 2021

Superior mesenteric vessel anatomy features differ in Russian and Chinese patients with right colon cancer: computed tomography-based study.

Chin Med J (Engl) 2021 Jun 7. Epub 2021 Jun 7.

Department of Surgery, Clinic of Colorectal and Minimally Invasive Surgery, I.M. Sechenov First Moscow State Medical University, Moscow 119991, Russia Department of Diagnostic Radiology, National Cancer Centre/National Clinical Research Centre for Cancer/Cancer Hospital, Chinese Academy of Medical Sciences, Peking Union Medical College, Beijing 100021, China Department of Colorectal Surgery, National Cancer Centre/National Clinical Research Centre for Cancer/Cancer Hospital, Chinese Academy of Medical Sciences, Peking Union Medical College, Beijing 100021, China.

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http://dx.doi.org/10.1097/CM9.0000000000001566DOI Listing
June 2021

Dietary Choline-Enhanced Skin Immune Response of Juvenile Grass Carp Might Be Related to the STAT3 and NF-kB Signaling Pathway ().

Front Nutr 2021 20;8:652767. Epub 2021 May 20.

Animal Nutrition Institute, Sichuan Agricultural University, Chengdu, China.

To investigate the effects and potential mechanisms of dietary choline on immune function in the skin of juvenile grass carp (), fish were fed different diets containing different levels of choline (142. 2, 407.4, 821.6, 1215.8, 1589.3, and 1996.6 mg/kg) for 70 d and then sampled after a 6-d challenge test. The results exhibited that dietary choline (1) advanced the contents of phosphatidylcholine (PC), betaine, and choline in grass carp skin ( < 0.05) and upregulated the mRNA abundance of choline transporter high-affinity choline transporter 1 (CHT1), choline transporter-like protein 1 (CTL1), and choline transporter-like protein 5 (CTL5), indicating that dietary choline could increase the contents of choline which might be connected with choline transporters in the grass carp skin; (2) receded skin rot symptom after infection with (Aeromonas hydrophila), increased the levels of IgM, C4, and C3 and the activities of acid phosphatase (ACP) and lysozyme (LZ), raised mucin2, β-defensin, hepcidin, and LEAP-2B mRNA abundance (rather than LEAP-2A), downregulated pro-inflammatory cytokine mRNA abundance (IFN-γ2, IL-15, TNF-α, IL-6, IL-12P40, and IL-1β) in skin of juvenile grass carp ( < 0.05), and upregulated anti-inflammatory cytokine mRNA abundance (IL-10, IL-4/13A, TGF-β1, IL-11, and IL-4/13B) in grass carp skin ( < 0.05), demonstrating that choline enhanced the skin immune function; and (3) downregulated the mRNA abundance of IKKγ, NF-κBp52, IKKβ, c-Rel, NF-κBp65, STAT3b2, STAT3b1, JAK1, and JAK2 as well as protein level of NF-κBp65, p-STAT3 Tyr705, and p-STAT3 Ser727 in nucleus and inhibited the mRNA and protein level of IkBα ( < 0.05), indicating that choline-enhanced immune function might be relevant to the JAK1, 2 /STAT3, and NF-κB signaling pathway in fish skin. In conclusion, choline enhanced the skin immune function which might be related to JAK1, 2/STAT3, and NF-κB signaling molecules in fish. Furthermore, based on immune indices of grass carp (9.28-108.97 g) skin (C3 and IgM contents as well as ACP activities), the choline requirements were estimated to be 1475.81, 1364.24, and 1574.37 mg/kg diet, respectively.
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http://dx.doi.org/10.3389/fnut.2021.652767DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8174528PMC
May 2021

A Machine-Learning Protocol for Ultraviolet Protein-Backbone Absorption Spectroscopy under Environmental Fluctuations.

J Phys Chem B 2021 06 4;125(23):6171-6178. Epub 2021 Jun 4.

Hefei National Laboratory for Physical Sciences at the Microscale, CAS Center for Excellence in Nanoscience, School of Chemistry and Materials Science, University of Science and Technology of China, Hefei, Anhui 230026, China.

Ultraviolet (UV) absorption spectra are commonly used for characterizing the global structure of proteins. However, the theoretical interpretation of UV spectra is hindered by the large number of required expensive ab initio calculations of excited states spanning a huge conformation space. We present a machine-learning (ML) protocol for far-UV (FUV) spectra of proteins, which can predict FUV spectra of proteins with comparable accuracy to density functional theory (DFT) calculations but with 3-4 orders of magnitude reduced computational cost. It further shows excellent predictive power and transferability that can be used to probe structural mutations and protein folding pathways.
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http://dx.doi.org/10.1021/acs.jpcb.1c03296DOI Listing
June 2021
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