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Author Details

David A Case
Rutgers University
1977
242
78
Andrej Sali (CM4AI)
PMIDPaper TitleJournal TitlePublished Year
36869043Robust total X-ray scattering workflow to study correlated motion of proteins in crystals.Nat Commun2023
37748825MD simulations of macromolecular crystals: Implications for the analysis of Bragg and diffuse scattering.Methods Enzymol2023
36949673New experimental evidence for pervasive dynamics in proteins.Protein Sci2023
36869043Robust total X-ray scattering workflow to study correlated motion of proteins in crystals.Nat Commun2023
37748825MD simulations of macromolecular crystals: Implications for the analysis of Bragg and diffuse scattering.Methods Enzymol2023
36949673New experimental evidence for pervasive dynamics in proteins.Protein Sci2023
34375467Molecular dynamics analysis of a flexible loop at the binding interface of the SARS-CoV-2 spike protein receptor-binding domain.Proteins2022
35862934RNA Electrostatics: How Ribozymes Engineer Active Sites to Enable Catalysis.J Phys Chem B2022
35199644Colicin E1 opens its hinge to plug TolC.Elife2022
34375467Molecular dynamics analysis of a flexible loop at the binding interface of the SARS-CoV-2 spike protein receptor-binding domain.Proteins2022
34998331Integral equation models for solvent in macromolecular crystals.J Chem Phys2022
35862934RNA Electrostatics: How Ribozymes Engineer Active Sites to Enable Catalysis.J Phys Chem B2022
34998331Integral equation models for solvent in macromolecular crystals.J Chem Phys2022
35199644Colicin E1 opens its hinge to plug TolC.Elife2022
34745655Refinement of RNA Structures Using Amber Force Fields.Crystals (Basel)2021
33722022Classical molecular dynamics.J Chem Phys2021
34745655Refinement of RNA Structures Using Amber Force Fields.Crystals (Basel)2021
34465779A quantitative model predicts how m<sup>6</sup>A reshapes the kinetic landscape of nucleic acid hybridization and conformational transitions.Nat Commun2021
34813727Simulations of Kindlin-2 PIP binding domains reveal protonation-dependent membrane binding modes.Biophys J2021
33722022Classical molecular dynamics.J Chem Phys2021
34465779A quantitative model predicts how m<sup>6</sup>A reshapes the kinetic landscape of nucleic acid hybridization and conformational transitions.Nat Commun2021
34813727Simulations of Kindlin-2 PIP binding domains reveal protonation-dependent membrane binding modes.Biophys J2021
32327595Structural basis for transcriptional start site control of HIV-1 RNA fate.Science2020
31909743Improved chemistry restraints for crystallographic refinement by integrating the Amber force field into Phenix.Acta Crystallogr D Struct Biol2020
32363430Deleterious effects of carbon-carbon dipolar coupling on RNA NMR dynamics.J Biomol NMR2020
32152274Diffuse X-ray scattering from correlated motions in a protein crystal.Nat Commun2020
32327595Structural basis for transcriptional start site control of HIV-1 RNA fate.Science2020
33139729Rapid and accurate determination of atomistic RNA dynamic ensemble models using NMR and structure prediction.Nat Commun2020
33035752Using quantum chemistry to estimate chemical shifts in biomolecules.Biophys Chem2020
33028531Solution NMR readily reveals distinct structural folds and interactions in doubly <sup>13</sup>C- and <sup>19</sup>F-labeled RNAs.Sci Adv2020
32963105Coupled intra- and interdomain dynamics support domain cross-talk in Pin1.J Biol Chem2020
32945658Atomistic Simulations of Heme Dissociation Pathways in Human Methemoglobins Reveal Hidden Intermediates.Biochemistry2020
35287464A twist in the road less traveled: The AMBER ff15ipq-m force field for protein mimetics.J Chem Phys2020
35287464A twist in the road less traveled: The AMBER ff15ipq-m force field for protein mimetics.J Chem Phys2020
31909743Improved chemistry restraints for crystallographic refinement by integrating the Amber force field into Phenix.Acta Crystallogr D Struct Biol2020
33139729Rapid and accurate determination of atomistic RNA dynamic ensemble models using NMR and structure prediction.Nat Commun2020
33028531Solution NMR readily reveals distinct structural folds and interactions in doubly <sup>13</sup>C- and <sup>19</sup>F-labeled RNAs.Sci Adv2020
33035752Using quantum chemistry to estimate chemical shifts in biomolecules.Biophys Chem2020
32945658Atomistic Simulations of Heme Dissociation Pathways in Human Methemoglobins Reveal Hidden Intermediates.Biochemistry2020
32963105Coupled intra- and interdomain dynamics support domain cross-talk in Pin1.J Biol Chem2020
32363430Deleterious effects of carbon-carbon dipolar coupling on RNA NMR dynamics.J Biomol NMR2020
32152274Diffuse X-ray scattering from correlated motions in a protein crystal.Nat Commun2020
30632365Predicting Site-Binding Modes of Ions and Water to Nucleic Acids Using Molecular Solvation Theory.J Am Chem Soc2019
31820971Correction to "High-Resolution ENDOR Spectroscopy Combined with Quantum Chemical Calculations Reveals the Structure of Nitrogenase Janus Intermediate E<sub>4</sub>(4H)".J Am Chem Soc2019
31662799Molecular Dynamics Simulations of Macromolecular Crystals.Wiley Interdiscip Rev Comput Mol Sci2019
30632365Predicting Site-Binding Modes of Ions and Water to Nucleic Acids Using Molecular Solvation Theory.J Am Chem Soc2019
31291328A molecular reconstruction approach to site-based 3D-RISM and comparison to GIST hydration thermodynamic maps in an enzyme active site.PLoS One2019
30857399Generalized Born Implicit Solvent Models for Biomolecules.Annu Rev Biophys2019
31406019Molecular underpinnings of integrin binding to collagen-mimetic peptides containing vascular Ehlers-Danlos syndrome-associated substitutions.J Biol Chem2019
30950607Characterizing Watson-Crick versus Hoogsteen Base Pairing in a DNA-Protein Complex Using Nuclear Magnetic Resonance and Site-Specifically <sup>13</sup>C- and <sup>15</sup>N-Labeled DNA.Biochemistry2019
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Collaborators

Thomas E Cheatham
Co-authored papers 10
Peter A Kollman
Co-authored papers 9
Walter J Chazin
and Center for Structural Biology, Vanderbilt University
Co-authored papers 7
Angela M Gronenborn
University of Pittsburgh
Co-authored papers 5
Lillian T Chong
Co-authored papers 4
Paul D Adams
Lawrence Berkeley National Laboratory
Co-authored papers 4
Wei Wang
Co-authored papers 4
Martin Karplus
Harvard University
Co-authored papers 4
Wei Wang
IBM Thomas J Watson Research Center, University of California Los Angeles, University of North Carolina at Chapel Hill
Co-authored papers 4
Charles L Brooks
University of Michigan ann arbor
Co-authored papers 3
John L Markley
University of Wisconsin-Madison
Co-authored papers 3
Jayashree Srinivasan
Co-authored papers 3
James Andrew McCammon
Co-authored papers 3
Tai-Sung Lee
Co-authored papers 3
Michael K Gilson
University of California
Co-authored papers 3
John Mongan
University of California San Francisco
Co-authored papers 3
Ad Bax
National Institutes of Health
Co-authored papers 3
Floyd E Romesberg
Co-authored papers 2
David S Wishart
University of Alberta
Co-authored papers 2
Robert J Woods
Co-authored papers 2
John D Westbrook
The State University of New Jersey
Co-authored papers 2
Helen M Berman
The State University of New Jersey
Co-authored papers 2
Lois Pollack
Cornell University
Co-authored papers 2
Michele Vendruscolo
University of Cambridge
Co-authored papers 2
Sameer Velankar
European Bioinformatics Institute
Co-authored papers 2
Gregory A Voth
Co-authored papers 2
Tingjun Hou
Co-authored papers 2
Gaetano T Montelione
Rensselaer Polytechnic Institute
Co-authored papers 2
Oliver F Lange
Center for Integrated Protein Science, Technische Universitat Munchen
Co-authored papers 2
Junmei Wang
Co-authored papers 2
Release 1.2