David Case

David Case

UNVERIFIED PROFILE

Are you David Case?   Register this Author

Register author
David Case

David Case

Publications by authors named "David Case"

Are you David Case?   Register this Author

100Publications

1778Reads

23Profile Views

Neuroangiography: Review of Anatomy, Periprocedural Management, Technique, and Tips.

Semin Intervent Radiol 2020 Jun 14;37(2):166-174. Epub 2020 May 14.

Department of Neurosurgery, University of Colorado School of Medicine, Aurora, Colorado.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1055/s-0040-1709171DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7224980PMC
June 2020

Idiopathic Intracranial Hypertension: Contemporary Management and Endovascular Techniques.

Semin Intervent Radiol 2020 Jun 14;37(2):175-181. Epub 2020 May 14.

Department of Radiology, University of Colorado School of Medicine, Aurora, Colorado.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1055/s-0040-1709172DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7224981PMC
June 2020

Deleterious effects of carbon-carbon dipolar coupling on RNA NMR dynamics.

J Biomol NMR 2020 May 3. Epub 2020 May 3.

Department of Chemistry and Biochemistry, Center for Biomolecular Structure and Organization, University of Maryland, College Park, MD, 20742, USA.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1007/s10858-020-00315-zDOI Listing
May 2020

Intraosseous Cannulation of a Calvarial Diploic Vein for Embolization of a Symptomatic Dural Arteriovenous Fistula: A Technical Case Report.

Oper Neurosurg (Hagerstown) 2020 Apr;18(4):E132-E137

Department of Neurosurgery, University of Colorado Hospital, Aurora, Colorado.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1093/ons/opz179DOI Listing
April 2020

The Interplay between Molten Globules and Heme Disassociation Defines Human Hemoglobin Disassembly.

Biophys J 2020 Mar 4;118(6):1381-1400. Epub 2020 Feb 4.

BioSciences Department, Rice University, Houston, Texas. Electronic address:

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1016/j.bpj.2020.01.031DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7091471PMC
March 2020

Diffuse X-ray scattering from correlated motions in a protein crystal.

Nat Commun 2020 Mar 9;11(1):1271. Epub 2020 Mar 9.

Department of Chemistry, Princeton University, Princeton, NJ, 08544, USA.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1038/s41467-020-14933-6DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7062842PMC
March 2020

Idiopathic Spinal Cord Herniation Associated With a Thoracic Disc Herniation: Case Report, Surgical Video, and Literature Review.

Clin Spine Surg 2020 Feb 25. Epub 2020 Feb 25.

CU Department of Neurosurgery, University of Colorado, Aurora, CO.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1097/BSD.0000000000000896DOI Listing
February 2020

Improved chemistry restraints for crystallographic refinement by integrating the Amber force field into Phenix.

Acta Crystallogr D Struct Biol 2020 Jan 1;76(Pt 1):51-62. Epub 2020 Jan 1.

Molecular Biosciences and Integrated Bioimaging, Lawrence Berkeley National Laboratory, Berkeley, CA 94720-8235, USA.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1107/S2059798319015134DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6939439PMC
January 2020

Molecular underpinnings of integrin binding to collagen-mimetic peptides containing vascular Ehlers-Danlos syndrome-associated substitutions.

J Biol Chem 2019 09 12;294(39):14442-14453. Epub 2019 Aug 12.

Department of Chemistry and Chemical Biology, Rutgers, The State University of New Jersey, Piscataway, New Jersey 08854

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1074/jbc.RA119.009685DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6768638PMC
September 2019

Use of the PulseRider Device in the Treatment of Ruptured Intracranial Aneurysms: A Case Series.

World Neurosurg 2019 Jul 9;127:e149-e154. Epub 2019 Mar 9.

Department of Neurosurgery & Radiology, University of Colorado, Aurora, Colorado, USA.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1016/j.wneu.2019.03.003DOI Listing
July 2019

High-Resolution ENDOR Spectroscopy Combined with Quantum Chemical Calculations Reveals the Structure of Nitrogenase Janus Intermediate E(4H).

J Am Chem Soc 2019 07 16;141(30):11984-11996. Epub 2019 Jul 16.

Department of Chemistry , Northwestern University , Evanston , Illinois 60208 , United States.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1021/jacs.9b04474DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6956989PMC
July 2019

Generalized Born Implicit Solvent Models for Biomolecules.

Annu Rev Biophys 2019 05 11;48:275-296. Epub 2019 Mar 11.

Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, New Jersey 08854, USA; email:

View Article

Download full-text PDF

Source
https://www.annualreviews.org/doi/10.1146/annurev-biophys-05
Publisher Site
http://dx.doi.org/10.1146/annurev-biophys-052118-115325DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6645684PMC
May 2019

Predicting Site-Binding Modes of Ions and Water to Nucleic Acids Using Molecular Solvation Theory.

J Am Chem Soc 2019 02 29;141(6):2435-2445. Epub 2019 Jan 29.

Department of Chemistry and Chemical Biology , Rutgers, The State University of New Jersey , New Brunswick , New Jersey 08901 , United States.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1021/jacs.8b11474DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6574206PMC
February 2019

Propagated Perturbations from a Peripheral Mutation Show Interactions Supporting WW Domain Thermostability.

Structure 2018 11 6;26(11):1474-1485.e5. Epub 2018 Sep 6.

Department of Chemistry and Biochemistry, University of Notre Dame, 251 Nieuwland Science Hall, Notre Dame, IN 46556, USA. Electronic address:

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1016/j.str.2018.07.014DOI Listing
November 2018

Cryptic binding sites become accessible through surface reconstruction of the type I collagen fibril.

Sci Rep 2018 11 9;8(1):16646. Epub 2018 Nov 9.

Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, New Jersey, 08854, USA.

View Article

Download full-text PDF

Source
http://www.nature.com/articles/s41598-018-34616-z
Publisher Site
http://dx.doi.org/10.1038/s41598-018-34616-zDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6226522PMC
November 2018

Molecular Dynamics Simulations of Macromolecular Crystals.

Wiley Interdiscip Rev Comput Mol Sci 2019 Jul-Aug;9(4). Epub 2018 Nov 16.

Department of Chemistry and Chemical Biology, Rutgers University, 174 Frelinghuysen Road, Piscataway, NJ 08854-8066.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1002/wcms.1402DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6818516PMC
November 2018

GPU-Accelerated Molecular Dynamics and Free Energy Methods in Amber18: Performance Enhancements and New Features.

J Chem Inf Model 2018 10 25;58(10):2043-2050. Epub 2018 Sep 25.

Laboratory for Biomolecular Simulation Research, Center for Integrative Proteomics Research and Department of Chemistry and Chemical Biology , Rutgers University , Piscataway , New Jersey 08854 , United States.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1021/acs.jcim.8b00462DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6226240PMC
October 2018

Resolving Ambiguous Protonation and Oxidation States in the Oxygen Evolving Complex of Photosystem II.

J Phys Chem B 2018 09 5;122(37):8654-8664. Epub 2018 Sep 5.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1021/acs.jpcb.8b05577DOI Listing
September 2018

Patterns, Predictors, and Outcomes of Postprocedure Delayed Hemorrhage Following Flow Diversion for Intracranial Aneurysm Treatment.

World Neurosurg 2018 Jul 5;115:e97-e104. Epub 2018 Apr 5.

Department of Neurosurgery, University of Colorado Hospital, Aurora, Colorado, USA. Electronic address:

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1016/j.wneu.2018.03.190DOI Listing
July 2018

Enhanced Sampling of Interdomain Motion Using Map-Restrained Langevin Dynamics and NMR: Application to Pin1.

J Mol Biol 2018 07 16;430(14):2164-2180. Epub 2018 May 16.

Department of Chemistry & Biochemistry, University of Notre Dame, Notre Dame, IN 46556, USA; Department of Physics, University of Notre Dame, Notre Dame, IN 46556, USA. Electronic address:

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1016/j.jmb.2018.05.007DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6002765PMC
July 2018

NGLview-interactive molecular graphics for Jupyter notebooks.

Bioinformatics 2018 04;34(7):1241-1242

RCSB Protein Data Bank, San Diego Supercomputer Center, University of California, La Jolla, San Diego, CA 92093, USA.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1093/bioinformatics/btx789DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6031024PMC
April 2018

Structure of the 30 kDa HIV-1 RNA Dimerization Signal by a Hybrid Cryo-EM, NMR, and Molecular Dynamics Approach.

Structure 2018 03 2;26(3):490-498.e3. Epub 2018 Feb 2.

National Center for Macromolecular Imaging, Verna and Marrs McLean Department of Biochemistry and Molecular Biology, Baylor College of Medicine, Houston, TX 77030, USA. Electronic address:

View Article

Download full-text PDF

Source
https://linkinghub.elsevier.com/retrieve/pii/S09692126183000
Publisher Site
http://dx.doi.org/10.1016/j.str.2018.01.001DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5842133PMC
March 2018

Chemical Shifts of the Carbohydrate Binding Domain of Galectin-3 from Magic Angle Spinning NMR and Hybrid Quantum Mechanics/Molecular Mechanics Calculations.

J Phys Chem B 2018 03 13;122(11):2931-2939. Epub 2018 Mar 13.

Department of Chemistry and Biochemistry , University of Delaware , Newark , Delaware 19716 , United States.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1021/acs.jpcb.8b00853DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5892201PMC
March 2018

Aerobic and Anaerobic Methanotrophic Communities Associated with Methane Hydrates Exposed on the Seafloor: A High-Pressure Sampling and Stable Isotope-Incubation Experiment.

Front Microbiol 2017 19;8:2569. Epub 2017 Dec 19.

Geomicrobiology Group, Kochi Institute for Core Sample Research, Japan Agency for Marine-Earth Science and Technology, Nankoku, Japan.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.3389/fmicb.2017.02569DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5742206PMC
December 2017

Revealing Accessibility of Cryptic Protein Binding Sites within the Functional Collagen Fibril.

Biomolecules 2017 11 1;7(4). Epub 2017 Nov 1.

Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, NJ 08854, USA.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.3390/biom7040076DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5745458PMC
November 2017

The Addition of Endovascular Intervention for Dural Venous Sinus Thrombosis: Single-Center Experience and Review of Literature.

J Stroke Cerebrovasc Dis 2017 Oct 9;26(10):2240-2247. Epub 2017 Jun 9.

Department of Neurology, University of Colorado, Aurora, Colorado. Electronic address:

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1016/j.jstrokecerebrovasdis.2017.05.006DOI Listing
October 2017

Plutonium Bioassay Testing of United States Atmospheric Nuclear Test Participants and Occupation Forces of Hiroshima and Nagasaki, Japan.

Health Phys 2017 10;113(4):246-251

*Leidos, 6909 Metro Park Drive, Alexandria, VA 22310; †Defense Threat Reduction Agency, Nuclear Technologies Department, 8725 John J. Kingman Road, Mail Stop 6201, Fort Belvoir, VA 22060-6201.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1097/HP.0000000000000703DOI Listing
October 2017

Links between the charge model and bonded parameter force constants in biomolecular force fields.

J Chem Phys 2017 Oct;147(16):161730

Department of Chemistry, University of Pittsburgh, 219 Parkman Avenue, Pittsburgh, Pennsylvania 15260, USA.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1063/1.4985866DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5669220PMC
October 2017

Dural sinus stenting for idiopathic intracranial hypertension: factors associated with hemodynamic failure and management with extended stenting.

J Neurointerv Surg 2017 Sep 8;9(9):867-874. Epub 2016 Nov 8.

Department of Ophthalmology, University of Colorado Anschutz Medical Campus, Aurora, Colorado, USA.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1136/neurintsurg-2016-012810DOI Listing
September 2017

Erratum to: Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset.

J Comput Aided Mol Des 2017 08;31(8):777

Department of Chemical Engineering, University of Virginia, Charlottesville, VA, USA.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1007/s10822-017-0043-4DOI Listing
August 2017

Monodeuterated Methane, an Isotopic Tool To Assess Biological Methane Metabolism Rates.

mSphere 2017 Jul-Aug;2(4). Epub 2017 Aug 23.

Division of Geological and Planetary Sciences, California Institute of Technology, Pasadena, California, USA.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1128/mSphereDirect.00309-17DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5566838PMC
August 2017

Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset.

J Comput Aided Mol Des 2017 01 27;31(1):147-161. Epub 2016 Oct 27.

Department of Chemical Engineering, University of Virginia, Charlottesville, VA, USA.

View Article

Download full-text PDF

Source
http://biorxiv.org/content/biorxiv/early/2016/09/25/077248.f
Web Search
http://dx.doi.org/10.1007/s10822-016-9977-1DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5581938PMC
January 2017

Microbial eukaryotic distributions and diversity patterns in a deep-sea methane seep ecosystem.

Environ Microbiol 2016 09 25;18(9):3022-43. Epub 2016 Jan 25.

Division of Geological and Planetary Sciences, California Institute of Technology, Pasadena, CA, USA.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1111/1462-2920.13185DOI Listing
September 2016

Improved ligand geometries in crystallographic refinement using AFITT in PHENIX.

Acta Crystallogr D Struct Biol 2016 09 31;72(Pt 9):1062-72. Epub 2016 Aug 31.

OpenEye Scientific Software, Santa Fe, NM 87508, USA.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1107/S2059798316012225DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5013598PMC
September 2016

Further along the Road Less Traveled: AMBER ff15ipq, an Original Protein Force Field Built on a Self-Consistent Physical Model.

J Chem Theory Comput 2016 Aug 22;12(8):3926-47. Epub 2016 Jul 22.

Department of Chemistry, University of Pittsburgh , Pittsburgh, Pennsylvania 15260, United States.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1021/acs.jctc.6b00567DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4980686PMC
August 2016

Report on the sixth blind test of organic crystal structure prediction methods.

Acta Crystallogr B Struct Sci Cryst Eng Mater 2016 08 1;72(Pt 4):439-59. Epub 2016 Aug 1.

The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, England.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1107/S2052520616007447DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4971545PMC
August 2016

The importance of protonation and tautomerization in relative binding affinity prediction: a comparison of AMBER TI and Schrödinger FEP.

J Comput Aided Mol Des 2016 07 1;30(7):533-9. Epub 2016 Aug 1.

Department of Chemistry Modeling & Informatics, Merck Research Laboratories, 2000 Galloping Hill Road, Kenilworth, NJ, 07033, USA.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1007/s10822-016-9920-5DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6360336PMC
July 2016

The Dependence of Carbohydrate-Aromatic Interaction Strengths on the Structure of the Carbohydrate.

J Am Chem Soc 2016 06 14;138(24):7636-48. Epub 2016 Jun 14.

Department of Molecular and Experimental Medicine, The Scripps Research Institute , La Jolla, California 92037, United States.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1021/jacs.6b02879DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4924591PMC
June 2016

Extracting water and ion distributions from solution x-ray scattering experiments.

J Chem Phys 2016 Jun;144(21):214105

Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, New Jersey 08854, USA.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1063/1.4953037DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4902816PMC
June 2016

Characterization of microbial associations with methanotrophic archaea and sulfate-reducing bacteria through statistical comparison of nested Magneto-FISH enrichments.

PeerJ 2016 18;4:e1913. Epub 2016 Apr 18.

Department of Geological and Planetary Sciences, California Institute of Technology , Pasadena, CA , United States.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.7717/peerj.1913DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4841229PMC
April 2016

Convergence Properties of Crystal Structure Prediction by Quasi-Random Sampling.

J Chem Theory Comput 2016 Feb 13;12(2):910-24. Epub 2016 Jan 13.

School of Chemistry, University of Southampton , Southampton SO17 1BJ, United Kingdom.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1021/acs.jctc.5b01112DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4750085PMC
February 2016

Molecular dynamics simulation of triclinic lysozyme in a crystal lattice.

Protein Sci 2016 Jan 11;25(1):87-102. Epub 2015 Jun 11.

Department of Chemistry and Chemical Biology and BioMaPS Institute, Rutgers University, Piscataway, New Jersey, 08854.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1002/pro.2713DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4815314PMC
January 2016

Methane Seep Carbonates Host Distinct, Diverse, and Dynamic Microbial Assemblages.

mBio 2015 Dec 22;6(6):e01348-15. Epub 2015 Dec 22.

Division of Geological and Planetary Sciences, California Institute of Technology, Pasadena, California, USA

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1128/mBio.01348-15DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4701829PMC
December 2015

AFNMR: automated fragmentation quantum mechanical calculation of NMR chemical shifts for biomolecules.

J Biomol NMR 2015 Oct 2;63(2):125-39. Epub 2015 Aug 2.

Department of Chemistry and Chemical Biology and BioMaPS Institute, Rutgers University, Piscataway, NJ, 08854, USA.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1007/s10858-015-9970-3DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6556433PMC
October 2015

Acute Posterior Multifocal Placoid Pigment Epitheliopathy Associated with Stroke: A Case Report and Review of the Literature.

J Stroke Cerebrovasc Dis 2015 Oct 12;24(10):e295-302. Epub 2015 Aug 12.

Department of Neurology, Denver Health, Denver, CO.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1016/j.jstrokecerebrovasdis.2015.06.022DOI Listing
October 2015

Modulating RNA Alignment Using Directional Dynamic Kinks: Application in Determining an Atomic-Resolution Ensemble for a Hairpin using NMR Residual Dipolar Couplings.

J Am Chem Soc 2015 Oct 29;137(40):12954-65. Epub 2015 Sep 29.

Department of Biochemistry and Chemistry, Duke University School of Medicine , Durham, North Carolina 27710, United States.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1021/jacs.5b07229DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4748170PMC
October 2015

Dynamic Water-Mediated Hydrogen Bonding in a Collagen Model Peptide.

Biochemistry 2015 Oct;54(39):6029-37

Department of Chemistry and Chemical Biology and BioMaPS Institute, Rutgers University , Piscataway, New Jersey 08854, United States.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1021/acs.biochem.5b00622DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4648280PMC
October 2015

Competitive interaction of monovalent cations with DNA from 3D-RISM.

Nucleic Acids Res 2015 Sep 24;43(17):8405-15. Epub 2015 Aug 24.

BioMaPS Institute for Quantitative Biology and Department of Chemistry and Chemical Biology, Rutgers University 174 Frelinghuysen Road, Piscataway, NJ 08854, USA

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1093/nar/gkv830DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4787805PMC
September 2015

Anomalous Right Vertebral Artery Originating from the Aortic Arch Distal to the Left Subclavian Artery: A Case Report and Review of the Literature.

J Vasc Interv Neurol 2015 Jul;8(3):21-4

Department of Neurosurgery and Interventional Radiology, University of Colorado, CO, USA.

View Article

Download full-text PDF

Source
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4535602PMC
July 2015

Is the equilibrium composition of mechanochemical reactions predictable using computational chemistry?

Faraday Discuss 2014 ;170:41-57

School of Chemistry, University of Southampton, Southampton, United Kingdom.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1039/c3fd00162hDOI Listing
June 2015

DOCK 6: Impact of new features and current docking performance.

J Comput Chem 2015 Jun;36(15):1132-56

Department of Applied Mathematics & Statistics, Stony Brook University, Stony Brook, New York, 11794.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1002/jcc.23905DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4469538PMC
June 2015

All-atom crystal simulations of DNA and RNA duplexes.

Biochim Biophys Acta 2015 May 26;1850(5):1059-1071. Epub 2014 Sep 26.

Dept. of Chemistry and Chemical Biology, Rutgers University, Piscataway, NJ 08854, USA. Electronic address:

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1016/j.bbagen.2014.09.018DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4339523PMC
May 2015

Structural fidelity and NMR relaxation analysis in a prototype RNA hairpin.

RNA 2015 May 24;21(5):963-74. Epub 2015 Mar 24.

BioMaPS Institute for Quantitative Biology and Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, New Jersey 08854, USA.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1261/rna.047357.114DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4408802PMC
May 2015

RNA structure. Structure of the HIV-1 RNA packaging signal.

Science 2015 May;348(6237):917-21

Howard Hughes Medical Institute (HHMI) and Department of Chemistry and Biochemistry, University of Maryland Baltimore County (UMBC), 1000 Hilltop Circle, Baltimore, MD 21250, USA.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1126/science.aaa9266DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4492308PMC
May 2015

Pneumococcal vaccination rates in VHA patients with inflammatory bowel disease.

Medicine (Baltimore) 2015 Feb;94(6):e417

From the Department of Internal Medicine (DJC, HRH, TPP), Gastroenterology Service, Baylor Scott & White Health; Texas A&M Health Science Center (DJC, LAC, EMS, HRH, TPP); Center for Applied Health Research (LAC, EMS), Central Texas Veterans Health Care System, jointly with Baylor Scott & White Health, Temple, TX.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1097/MD.0000000000000417DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4602733PMC
February 2015

Accurate small and wide angle x-ray scattering profiles from atomic models of proteins and nucleic acids.

J Chem Phys 2014 Dec;141(22):22D508

BioMaPS Institute for Quantitative Biology, Rutgers University, Piscataway, New Jersey 08854, USA.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1063/1.4896220DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4214430PMC
December 2014

ff14ipq: A Self-Consistent Force Field for Condensed-Phase Simulations of Proteins.

J Chem Theory Comput 2014 Oct 18;10(10):4515-4534. Epub 2014 Sep 18.

Department of Chemistry and Chemical Biology and BioMaPS Institute, Rutgers University , 610 Taylor Road, Piscataway, New Jersey 08854-8066, United States.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1021/ct500643cDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4196740PMC
October 2014

Robust controller for tremor suppression at musculoskeletal level in human wrist.

IEEE Trans Neural Syst Rehabil Eng 2014 Mar;22(2):379-88

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1109/TNSRE.2013.2295034DOI Listing
March 2014

Ion counting from explicit-solvent simulations and 3D-RISM.

Biophys J 2014 Feb;106(4):883-94

Department of Chemistry and Chemical Biology and BioMaPS Institute, Rutgers University, Piscataway, New Jersey. Electronic address:

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1016/j.bpj.2014.01.021DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3944826PMC
February 2014

Twenty-five years of nucleic acid simulations.

Biopolymers 2013 Dec;99(12):969-77

Department of Medicinal Chemistry, College of Pharmacy, University of Utah, 2000 East 30 South Skaggs 105, Salt Lake City, UT, 84112.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1002/bip.22331DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3820278PMC
December 2013

Biopolymers celebrates 50 years of nucleic acids research.

Biopolymers 2013 Dec;99(12):909

Department of Chemistry, Rutgers University, Piscataway, NJ, 08854.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1002/bip.22358DOI Listing
December 2013

Targeted conformational search with map-restrained self-guided Langevin dynamics: application to flexible fitting into electron microscopic density maps.

J Struct Biol 2013 Sep 20;183(3):429-440. Epub 2013 Jul 20.

Laboratory of Computational Biology, National Heart, Lung, and Blood Institute (NHLBI), National Institutes of Health (NIH), Bethesda, MD 20892, USA.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1016/j.jsb.2013.07.006DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3785014PMC
September 2013

Peptide crystal simulations reveal hidden dynamics.

J Am Chem Soc 2013 May 16;135(21):7938-48. Epub 2013 May 16.

Department of Chemistry and Chemical Biology and BioMaPS Institute, Rutgers University, Piscataway, New Jersey 08854, USA.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1021/ja401382yDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3668435PMC
May 2013

Chemical shifts in biomolecules.

Authors:
David A Case

Curr Opin Struct Biol 2013 Apr 17;23(2):172-6. Epub 2013 Feb 17.

Department of Chemistry & Chemical Biology and BioMaPS Institute, Rutgers University, Piscataway, NJ 08854, USA.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1016/j.sbi.2013.01.007DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3877577PMC
April 2013

Derivation of fixed partial charges for amino acids accommodating a specific water model and implicit polarization.

J Phys Chem B 2013 Feb 18;117(8):2328-38. Epub 2013 Feb 18.

Department of Chemistry and Chemical Biology and BioMaPS Institute, Rutgers, the State University of New Jersey, 610 Taylor Road, Piscataway, New Jersey 08854-8066, United States.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1021/jp311851rDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3622952PMC
February 2013

Simple electrolyte solutions: comparison of DRISM and molecular dynamics results for alkali halide solutions.

J Chem Phys 2013 Jan;138(4):044103

Department of Chemistry and Chemical Biology and BioMaPS Institute, Rutgers University, Piscataway, New Jersey 08854, USA.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1063/1.4775743DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3568087PMC
January 2013

Energetic selection of topology in ferredoxins.

PLoS Comput Biol 2012 5;8(4):e1002463. Epub 2012 Apr 5.

Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, New Jersey, United States of America.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1371/journal.pcbi.1002463DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3320576PMC
August 2012

Free energy calculations on the binding of novel thiolactomycin derivatives to E. coli fatty acid synthase I.

Bioorg Med Chem 2012 Jun 16;20(11):3446-53. Epub 2012 Apr 16.

Institut für Physikalische Chemie, Abteilung Theoretische Chemische Biologie, Universität Karlsruhe, KIT, Kaiserstr. 12, 76131 Karlsruhe, Germany.

View Article

Download full-text PDF

Source
https://linkinghub.elsevier.com/retrieve/pii/S09680896120029
Publisher Site
http://dx.doi.org/10.1016/j.bmc.2012.04.019DOI Listing
June 2012

Evaluation of DOCK 6 as a pose generation and database enrichment tool.

J Comput Aided Mol Des 2012 Jun 9;26(6):749-73. Epub 2012 May 9.

BioMaPS Institute and Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, NJ 08854, USA.

View Article

Download full-text PDF

Source
http://link.springer.com/10.1007/s10822-012-9565-y
Publisher Site
http://dx.doi.org/10.1007/s10822-012-9565-yDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3902891PMC
June 2012

Sucrose in aqueous solution revisited, Part 2: adaptively biased molecular dynamics simulations and computational analysis of NMR relaxation.

Biopolymers 2012 May 5;97(5):289-302. Epub 2011 Nov 5.

Department of Chemistry and Chemical Biology, BioMaPS Institute for Quantitative Biology, Rutgers University, 610 Taylor Rd., Piscataway, NJ 08854, USA.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1002/bip.22004DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3306822PMC
May 2012

Sucrose in aqueous solution revisited, Part 1: molecular dynamics simulations and direct and indirect dipolar coupling analysis.

Biopolymers 2012 May 20;97(5):276-88. Epub 2011 Dec 20.

Department of Chemistry and Chemical Biology, BioMaPS Institute for Quantitative Biology, Rutgers University, 610 Taylor Rd., Piscataway, NJ 08854, USA.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1002/bip.22017DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3290335PMC
May 2012

Soft-core potentials in thermodynamic integration: comparing one- and two-step transformations.

J Comput Chem 2011 Nov 27;32(15):3253-63. Epub 2011 Aug 27.

Institut für Physikalische Chemie, Universität Karlsruhe, Karlsruhe, Germany.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1002/jcc.21909DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3187911PMC
November 2011

Comparison of SARS and NL63 papain-like protease binding sites and binding site dynamics: inhibitor design implications.

J Mol Biol 2011 Nov 29;414(2):272-88. Epub 2011 Sep 29.

Center for Pharmaceutical Biotechnology, University of Illinois at Chicago, Chicago, IL 60607, USA.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1016/j.jmb.2011.09.030DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3397151PMC
November 2011

Evaluation of DNA Force Fields in Implicit Solvation.

J Chem Theory Comput 2011 Oct;7(10):3181-3198

BioMaPS Institute for Quantitative Biology, Rutgers - The State University of New Jersey, Piscataway, New Jersey 08854-8087.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1021/ct200384rDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3203201PMC
October 2011