351 results match your criteria molecules minimizes


Method for Calculating Excited Electronic States Using Density Functionals and Direct Orbital Optimization with Real Space Grid or Plane-Wave Basis Set.

J Chem Theory Comput 2021 Jul 6. Epub 2021 Jul 6.

Science Institute and Faculty of Physical Sciences, University of Iceland, VR-III, 107 Reykjavík, Iceland.

A direct orbital optimization method is presented for density functional calculations of excited electronic states using either a real space grid or a plane-wave basis set. The method is variational, provides atomic forces in the excited states, and can be applied to Kohn-Sham (KS) functionals as well as orbital-density-dependent (ODD) functionals including explicit self-interaction correction. The implementation for KS functionals involves two nested loops: (1) An inner loop for finding a stationary point in a subspace spanned by the occupied and a few virtual orbitals corresponding to the excited state; (2) an outer loop for minimizing the energy in a tangential direction in the space of the orbitals. Read More

View Article and Full-Text PDF

Capillary Electrophoresis-based Hydrogen/Deuterium Exchange for Conformational Characterization of Proteins with Top-down Mass Spectrometry.

J Vis Exp 2021 Jun 8(172). Epub 2021 Jun 8.

School of Chemistry and Materials Science, Nanjing Normal University;

Resolving conformational heterogeneity of multiple protein states that coexist in solution remains one of the main obstacles in the characterization of protein therapeutics and the determination of the conformational transition pathways critical for biological functions, ranging from molecular recognition to enzymatic catalysis. Hydrogen/deuterium exchange (HDX) reaction coupled with top-down mass spectrometric (MS) analysis provides a means to characterize protein higher-order structures and dynamics in a conformer-specific manner. The conformational resolving power of this technique is highly dependent on the efficiencies of separating protein states at the intact protein level and minimizing the residual non-deuterated protic content during the HDX reactions. Read More

View Article and Full-Text PDF

The IgGFc-binding protein FCGBP is secreted with all GDPH sequences cleaved but maintained by interfragment disulfide bonds.

J Biol Chem 2021 Jun 11;297(1):100871. Epub 2021 Jun 11.

Department of Medical Biochemistry, Institute of Biomedicine, University of Gothenburg, Gothenburg, Sweden. Electronic address:

Mucus forms an important protective barrier that minimizes bacterial contact with the colonic epithelium. Intestinal mucus is organized in a complex network with several specific proteins, including the mucin-2 (MUC2) and the abundant IgGFc-binding protein, FCGBP. FCGBP is expressed in all intestinal goblet cells and is secreted into the mucus. Read More

View Article and Full-Text PDF

Ethanedihydrazide as a Corrosion Inhibitor for Iron in 3.5% NaCl Solutions.

ACS Omega 2021 Jun 27;6(22):14525-14532. Epub 2021 May 27.

Chemistry Department, College of Science and Arts, Jouf University, Gurayat, Saudi Arabia.

Corrosion of iron in sodium chloride (3.5% wt) solutions and its inhibition by ethanedihydrazide (EH) have been reported. Electrochemical impedance spectroscopy (EIS), cyclic potentiodynamic polarization (CPP), and change of current with time at -475 mV (Ag/AgCl) measurements were employed in this study. Read More

View Article and Full-Text PDF

Rheological, physicochemical, and microstructural properties of asphalt binder modified by fumed silica nanoparticles.

Sci Rep 2021 Jun 1;11(1):11455. Epub 2021 Jun 1.

Lyles School of Civil Engineering, Purdue University, 550 Stadium Mall, West Lafayette, IN, 47907-2051, USA.

Warm mix asphalt (WMA) is gaining increased attention in the asphalt paving industry as an eco-friendly and sustainable technology. WMA technologies are favorable in producing asphalt mixtures at temperatures 20-60 °C lower in comparison to conventional hot mix asphalt. This saves non-renewable fossil fuels, reduces energy consumption, and minimizes vapors and greenhouse gas emissions in the production, placement and conservation processes of asphalt mixtures. Read More

View Article and Full-Text PDF

Modelling studies reveal the importance of the C-terminal inter motif loop of NSP1 as a promising target site for drug discovery and screening of potential phytochemicals to combat SARS-CoV-2.

J Mol Graph Model 2021 07 19;106:107920. Epub 2021 Apr 19.

Biomolecular Crystallography Lab, Department of Bioinformatics, School of Chemical & Biotechnology, SASTRA Deemed University, Thanjavur, 613401, India. Electronic address:

COVID-19 pandemic causative SARS-CoV-2 coronavirus is still rapid in progression and transmission even after a year. Understanding the viral transmission and impeding the replication process within human cells are considered as the vital point to control and overcome COVID-19 infection. Non-structural Protein 1, one among the proteins initially produced upon viral entry into human cells, instantly binds with the human ribosome and inhibit the host translation process by preventing the mRNA attachment. Read More

View Article and Full-Text PDF

Simple new method for labelling of PSMA-11 with Ga in NaHCO.

Appl Radiat Isot 2021 Jun 18;172:109692. Epub 2021 Mar 18.

Department of Radiopharmaceuticals, Nuclear Physic Institute, Czech Academy of Sciences, Řež, Czech Republic. Electronic address:

Background: Prostate specific membrane antigen (PSMA) is a type II membrane protein widely expressed on the surface of prostate cancer cells. One of its functions is to act as a receptor mediating the ligand internalization. This PSMA property is employed in the diagnostics and therapy of prostate cancer. Read More

View Article and Full-Text PDF

A Fast and Efficient Single-stranded Genomic Library Preparation Method Optimized for Ancient DNA.

J Hered 2021 May;112(3):241-249

Department of Ecology and Evolutionary Biology, University of California Santa Cruz, Santa Cruz, CA.

We present a protocol to prepare extracted DNA for sequencing on the Illumina sequencing platform that has been optimized for ancient and degraded DNA. Our approach, the Santa Cruz Reaction or SCR, uses directional splinted ligation of Illumina's P5 and P7 adapters to convert natively single-stranded DNA and heat denatured double-stranded DNA into sequencing libraries in a single enzymatic reaction. To demonstrate its efficacy in converting degraded DNA molecules, we prepare 5 ancient DNA extracts into sequencing libraries using the SCR and 2 of the most commonly used approaches for preparing degraded DNA for sequencing: BEST, which targets and converts double-stranded DNA, and ssDNA2. Read More

View Article and Full-Text PDF

Polyphenol-Peptide Interactions in Mitigation of Alzheimer's Disease: Role of Biosurface-Induced Aggregation.

J Alzheimers Dis 2021 ;81(1):33-55

INRS-Centre Armand-Frappier Santé Biotechnologie, Laval, QC, Canada.

Alzheimer's disease (AD) is the most common age-related neurodegenerative disorder, responsible for nearly two-thirds of all dementia cases. In this review, we report the potential AD treatment strategies focusing on natural polyphenol molecules (green chemistry) and more specifically on the inhibition of polyphenol-induced amyloid aggregation/disaggregation pathways: in bulk and on biosurfaces. We discuss how these pathways can potentially alter the structure at the early stages of AD, hence delaying the aggregation of amyloid-β (Aβ) and tau. Read More

View Article and Full-Text PDF
January 2021

Rapid and sensitive triple-mode detection of causative SARS-CoV-2 virus specific genes through interaction between genes and nanoparticles.

Anal Chim Acta 2021 Apr 17;1154:338330. Epub 2021 Feb 17.

Institute of Marine Science and Technology, Shandong University, Qingdao, 266237, China. Electronic address:

The recent outbreak of coronavirus disease 2019 (COVID-19) is highly infectious, which threatens human health and has received increasing attention. So far, there is no specific drug or vaccine for COVID-19. Therefore, it is urgent to establish a rapid and sensitive early diagnosis platform, which is of great significance for physical separation of infected persons after rapid diagnosis. Read More

View Article and Full-Text PDF

A Review on Novel Ligand Targeted Delivery for Cardiovascular Disorder.

Curr Drug Deliv 2021 Feb 28. Epub 2021 Feb 28.

Department of Pharmaceutical Sciences, Babasaheb Bhimrao Ambedkar University (A Central University), Lucknow, Uttar Pradesh. India.

Cardiovascular disease covers the various disorders like ischemic heart disease, hyperlipidemia, atherosclerosis, myocardial infarction, and hypertension etc. There are many synthetic drugs are available for the treatment of cardiovascular therapy, but they have several drawbacks like high dosing, toxicity, elevated blood potassium levels, low blood pressure, and gastrointestinal issues etc. To overcome these side effects of synthetic drugs by targeting the drug to the specific cardiac tissue is the best novel method in the cardiovascular therapy. Read More

View Article and Full-Text PDF
February 2021

Oxidative Esterification of 5-Hydroxymethylfurfural into Dimethyl 2,5-Furandicarboxylate Using Gamma Alumina-Supported Gold Nanoparticles.

ACS Omega 2021 Feb 10;6(7):4740-4748. Epub 2021 Feb 10.

School of Chemistry and Physics, Queensland University of Technology, Brisbane, Queensland 4000, Australia.

Gold nanoparticles (Au NPs) supported on a nanostructured gamma alumina (γ-AlO) fiber can exhibit excellent catalytic activity for the conversion of 5-hydroxymethylfurfural to produce its ester derivative, dimethyl 2,5-furandicarboxylate (FDMC). γ-AlO was synthesized using a PEG surfactant to generate oxide fibers that randomly stack together into irregular shapes. The average particle sizes of the Au NPs are 1-6 nm, where the catalytically active Au (111) surface is the exposed facet. Read More

View Article and Full-Text PDF
February 2021

Engineering exosomes for targeted drug delivery.

Theranostics 2021 1;11(7):3183-3195. Epub 2021 Jan 1.

Department of Chemistry, The Chinese University of Hong Kong, Shatin, Hong Kong SAR, China.

Exosomes are cell-derived nanovesicles that are involved in the intercellular transportation of materials. Therapeutics, such as small molecules or nucleic acid drugs, can be incorporated into exosomes and then delivered to specific types of cells or tissues to realize targeted drug delivery. Targeted delivery increases the local concentration of therapeutics and minimizes side effects. Read More

View Article and Full-Text PDF

Use of New Glycerol-Based Dendrimers for Essential Oils Encapsulation: Optimization of Stirring Time and Rate Using a Plackett-Burman Design and a Surface Response Methodology.

Foods 2021 Jan 20;10(2). Epub 2021 Jan 20.

Laboratoire de Chimie des Molécules Naturelles, Gembloux Agro-Bio Tech, Université de Liège, 2 Passage des Déportés, 5030 Gembloux, Belgium.

Essential oils are used in an increasing number of applications including biopesticides. Their volatility minimizes the risk of residue but can also be a constraint if the release is rapid and uncontrolled. Solutions allowing the encapsulation of essential oils are therefore strongly researched. Read More

View Article and Full-Text PDF
January 2021

Influence of the Solvent Environment on the Ultrafast Relaxation Pathways of a Sunscreen Molecule Diethylamino Hydroxybenzoyl Hexyl Benzoate.

J Phys Chem A 2021 Jan 8;125(2):636-645. Epub 2021 Jan 8.

School of Chemistry, University of Bristol, Bristol BS8 1TS, U.K.

The excited-state dynamics of photoexcited diethylamino hydroxybenzoyl hexyl benzoate (DHHB), a UVA absorber widely used in sunscreen formulations, are studied with transient electronic and vibrational absorption spectroscopy methods in four different solvents. In the polar solvents methanol, dimethyl sulfoxide (DMSO), and acetonitrile, strong stimulated emission (SE) is observed at early time delays after photoexcitation at a near-UV wavelength of λ = 360 nm, and decays with time constants of 420 fs in methanol and 770 fs in DMSO. The majority (∼95%) of photoexcited DHHB returns to the ground state with time constants of 15 ps in methanol and 25 ps in DMSO. Read More

View Article and Full-Text PDF
January 2021

Molecular Dynamics Study on the Water Mobility and Side-Chain Flexibility of Hydrated Poly(ω-methoxyalkyl acrylate)s.

ACS Biomater Sci Eng 2020 12 29;6(12):6690-6700. Epub 2020 Nov 29.

Institute for Materials Chemistry and Engineering, Kyushu University, Fukuoka 819-0395, Japan.

Intermediate water (IW) is known to play an important role in the antifouling property of biocompatible polymers. However, how IW prevents protein adsorption is still unclear. To understand the role of IW in the antifouling mechanism, molecular dynamics simulation was used to investigate the dynamic properties of water and side-chains for hydrated poly(ω-methoxyalkyl acrylate)s (PMCA, where indicates the number of methylene carbons) with = 1-6 and poly(-butyl acrylate) (PBA) in this study. Read More

View Article and Full-Text PDF
December 2020

Solid-State NMR Spectroscopy Study of Molecular Dynamics of Pyridine 1-Oxide Encapsulated in --Butylcalix[4]arene.

Authors:
John Nobleman

J Phys Chem A 2020 Dec 8;124(50):10495-10506. Epub 2020 Dec 8.

Department of Chemistry and Biochemistry, The City College University of New York, 160 Convent Avenue, New York, New York 10031, United States.

The mixture of guests 25% pyridine 1-oxide (PNO) and 75% nitrobenzene (NB) encapsulated in a host cavity of --butylcalix[4]arene (p-tBC) is a suitable system for the study of intermolecular weak interactions, and the preferred orientation of the guest molecules within the host was derived. Variable temperature deuterium nuclear magnetic resonance line shape and spin-lattice relaxation studies were performed on three samples of 25% PNO as a guest (selectively and entirely deuterated) with 75% NB encapsulated in p-tBC as a host system. It is found that the PNO molecular motion supports the two-site jump model and is highly mobile throughout the temperature range from -130 to 20 °C. Read More

View Article and Full-Text PDF
December 2020

Nano targeted Therapies Made of Lipids and Polymers have Promising Strategy for the Treatment of Lung Cancer.

Materials (Basel) 2020 Nov 27;13(23). Epub 2020 Nov 27.

Group of Nanomedicine, Institute of Nanoscience and Nanotechnology, Kafrelsheikh University, KafrElSheikh 33516, Egypt.

The introduction of nanoparticles made of polymers, protein, and lipids as drug delivery systems has led to significant progress in modern medicine. Since the application of nanoparticles in medicine involves the use of biodegradable, nanosized materials to deliver a certain amount of chemotherapeutic agents into a tumor site, this leads to the accumulation of these nanoencapsulated agents in the right region. This strategy minimizes the stress and toxicity generated by chemotherapeutic agents on healthy cells. Read More

View Article and Full-Text PDF
November 2020

Administration Minimizes Neuroinflammation and Shows Anxiolytic, Antidepressant and Slimming Effects in Obese Rats.

Molecules 2020 Nov 26;25(23). Epub 2020 Nov 26.

Experimental Nutrition Laboratory, Department of Nutrition, Federal University of Paraíba, Cidade Universitária, s/n-Castelo Branco III, João Pessoa 58051-085, Brazil.

This study evaluated the effect of (MP) administration on neuroinflammation and behavioral and murinometric parameters in obese rats. Proximate composition, oligosaccharide and phenolic compound profile of MP were determined. Wistar adult male rats were randomized into healthy (HG) and obese group (OG). Read More

View Article and Full-Text PDF
November 2020

Spectroscopic imaging of surfaces-Sum frequency generation microscopy (SFGM) combined with compressive sensing (CS) technique.

J Chem Phys 2020 Nov;153(19):190901

Department of Chemistry, University of Houston, Houston, Texas 77204-5003, USA.

Surface chemistry is notoriously difficult to study, in part, due to the decreased number of molecules that contribute to the properties compared to the bulk phase but often has significant effects on the chemical activity of the material. This is especially true in topics such as corrosion, catalysis, wetting, and many others in nature and industry. Sum frequency generation (SFG) spectroscopy was developed for interface studies due to its high molecular selectivity and surface sensitivity, which is quite useful to study the effects of structural inhomogeneity in microscopy. Read More

View Article and Full-Text PDF
November 2020

Some universality in subcritical behavior of real substances and model fluids.

Phys Rev E 2020 Oct;102(4-1):042130

Admiral Makarov National University of Shipbuilding, 9, Prospekt Heroes of Ukraine, Mykolayiv 54025, Ukraine.

On the basis of the latest advances in Mayer's cluster-based approach, the reduced forms of the well-known virial expansions are derived in terms of scaled reducible and irreducible cluster integrals. This transformation minimizes the dependence on temperature and the effect of parameters specific for each thermodynamic system, thus making the resulting reduced expansions indeed universal on the quantitative level. In particular, the scaling of isotherms and saturation curves for various systems (the Lennard-Jones model, different lattice gases, and real substances with simple nonpolar molecules as well as complex polar ones) confirms the approximate universality of the proposed reduced variables for temperature, pressure, and density at subcritical gaseous states up to the saturation point. Read More

View Article and Full-Text PDF
October 2020

Pharmacology-Guided Rule-Based Adaptive Dose Escalation in First-in-Human Studies.

Clin Pharmacol Ther 2021 May 24;109(5):1326-1333. Epub 2020 Nov 24.

PRA Health Sciences, Statistical Consulting Services, Levallois-Perret, France.

First-in-human (FIH) studies typically progress through cohorts of fixed, standard size throughout the escalation scheme. This work presents and tests a pharmacology-guided rule-based adaptive dose escalation design that aims at making "best use" of participants in early clinical drug evaluation; it is paper based, not requiring real-time access to computational methods. The design minimizes the number of participants exposed to dose levels with low likelihood of being therapeutically relevant. Read More

View Article and Full-Text PDF

Nanotechnology improves the therapeutic efficacy of gemcitabine against a human hepatocellular carcinoma cell line and minimizes its in vivo side effects.

Naunyn Schmiedebergs Arch Pharmacol 2021 04 26;394(4):631-643. Epub 2020 Oct 26.

Department of Pharmacology, Faculty of Veterinary Medicine, Zagazig University, Zagazig, 44511, Egypt.

Nanotechnology has become a promising approach for addressing cancer therapy limitations because it reduces side effects and increases the efficacy of antineoplastic agents. Therefore, this research was designed to compare the in vitro therapeutic efficacy and in vivo adverse effects of gemcitabine (GEM) and gemcitabine-loaded silver nanoparticles (GEM-AgNPs). GEM molecules were successfully attached to AgNP surfaces with a homogenous and spherical shape. Read More

View Article and Full-Text PDF

Influence of Sputtering Temperature of TiO Deposited onto Reduced Graphene Oxide Nanosheet as Efficient Photoanodes in Dye-Sensitized Solar Cells.

Molecules 2020 Oct 21;25(20). Epub 2020 Oct 21.

Institute of Sustainable Energy, Universiti Tenaga Nasional (The Energy University), Jalan IKRAM-UNITEN, Kajang 43000, Selangor, Malaysia.

Renewable solar energy is the key target to reduce fossil fuel consumption, minimize global warming issues, and indirectly minimizes erratic weather patterns. Herein, the authors synthesized an ultrathin reduced graphene oxide (rGO) nanosheet with ~47 nm via an improved Hummer's method. The TiO was deposited by RF sputtering onto an rGO nanosheet with a variation of temperature to enhance the photogenerated electron or charge carrier mobility transport for the photoanode component. Read More

View Article and Full-Text PDF
October 2020

Perovskite Core-Shell Nanowire Transistors: Interfacial Transfer Doping and Surface Passivation.

ACS Nano 2020 Oct 25;14(10):12749-12760. Epub 2020 Sep 25.

Shenzhen Research Institute, City University of Hong Kong, Shenzhen 518057, P. R. China.

While halide perovskite electronics are rapidly developing, they are greatly limited by the inferior charge transport and poor stability. In this work, effective surface charge transfer doping of vapor-liquid-solid (VLS)-grown single-crystalline cesium lead bromide perovskite (CsPbBr) nanowires (NWs) molybdenum trioxide (MoO) surface functionalization is achieved. Once fabricated into NW devices, due to the efficient interfacial charge transfer and reduced impurity scattering, a 15× increase in the field-effect hole mobility (μ) from 1. Read More

View Article and Full-Text PDF
October 2020

Suppressing the Radiation-Induced Corrosion of Bismuth Nanoparticles for Enhanced Synergistic Cancer Radiophototherapy.

ACS Nano 2020 10 29;14(10):13016-13029. Epub 2020 Sep 29.

CAS Key Laboratory for Biomedical Effects of Nanomaterials and Nanosafety, Institute of High Energy Physics and National Center for Nanoscience and Technology, Chinese Academy of Sciences, Beijing 100049, China.

The level of tumor killing by bismuth nanoparticles (BiNPs) as radiosensitizers depends strongly on the powerful particle-matter interaction. However, this same radiation leads to the structural damage in BiNPs, consequently weakening their specific physicochemical properties for radiosensitization. Herein, we studied the radiation-induced corrosion behavior of BiNPs and demonstrated that these damages were manifested by the change in their morphology and crystal structure as well as self-oxidation at their surface. Read More

View Article and Full-Text PDF
October 2020

Plasticized PVC Membrane Modified Electrodes: Voltammetry of Highly Hydrophobic Compounds.

Membranes (Basel) 2020 Aug 27;10(9). Epub 2020 Aug 27.

Vanderbilt Eye Institute, Vanderbilt University Medical Center, Nashville, TN 37232, USA.

In the last 50 years, plasticized polyvinyl chloride (PVC) membranes have gained unique importance in chemical sensor development. Originally, these membranes separated two solutions in conventional ion-selective electrodes. Later, the same membranes were applied over a variety of supporting electrodes and used in both potentiometric and voltammetric measurements of ions and electrically charged molecules. Read More

View Article and Full-Text PDF

Nanoparticles Presenting Potent TLR7/8 Agonists Enhance Anti-PD-L1 Immunotherapy in Cancer Treatment.

Biomacromolecules 2020 09 20;21(9):3704-3712. Epub 2020 Aug 20.

Department of Materials Science & Engineering, Stanford University, Stanford, California 94305, United States.

Cancer immunotherapy can be augmented with toll-like receptor agonist (TLRa) adjuvants, which interact with immune cells to elicit potent immune activation. Despite their potential, use of many TLRa compounds has been limited clinically due to their extreme potency and lack of pharmacokinetic control, causing systemic toxicity from unregulated systemic cytokine release. Herein, we overcome these shortcomings by generating poly(ethylene glycol)-poly(lactic acid) (PEG-PLA) nanoparticles (NPs) presenting potent TLR7/8a moieties on their surface. Read More

View Article and Full-Text PDF
September 2020

Therapeutic Potential of Selenium as a Component of Preservation Solutions for Kidney Transplantation.

Molecules 2020 Aug 7;25(16). Epub 2020 Aug 7.

"Biochefa" Pharmaceutical Research and Production Plant, Kasztanowa 3, 41-200 Sosnowiec, Poland.

Selenium has strong antioxidant properties and diverse effects on the immune system. The aim of the study was to analyse the protective effect of selenium as a component of a kidney preservation solution on the prevention of ischemia-reperfusion injury of nephrons. The solution was modified by the addition of Se (1 µg/L), prolactin (0. Read More

View Article and Full-Text PDF

Enhancing myocardial repair with CardioClusters.

Nat Commun 2020 08 7;11(1):3955. Epub 2020 Aug 7.

San Diego Heart Research Institute, San Diego State University, 5500 Campanile Drive, San Diego, CA, 92182, USA.

Cellular therapy to treat heart failure is an ongoing focus of intense research, but progress toward structural and functional recovery remains modest. Engineered augmentation of established cellular effectors overcomes impediments to enhance reparative activity. Such 'next generation' implementation includes delivery of combinatorial cell populations exerting synergistic effects. Read More

View Article and Full-Text PDF