David A Case
David A Case
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Cited by
Cited by
The Amber biomolecular simulation programs
DA Case, TE Cheatham III, T Darden, H Gohlke, R Luo, KM Merz Jr, ...
Journal of computational chemistry 26 (16), 1668-1688, 2005
Development and testing of a general amber force field
J Wang, RM Wolf, JW Caldwell, PA Kollman, DA Case
Journal of computational chemistry 25 (9), 1157-1174, 2004
A new force field for molecular mechanical simulation of nucleic acids and proteins
SJ Weiner, PA Kollman, DA Case, UC Singh, C Ghio, G Alagona, ...
Journal of the American Chemical Society 106 (3), 765-784, 1984
AMBER 22 Reference Manual
DA Case, RE Duke, RC Walker, NR Skrynnikov, TE Cheatham III, ...
University of California, 2022
Calculating structures and free energies of complex molecules: combining molecular mechanics and continuum models
PA Kollman, I Massova, C Reyes, B Kuhn, S Huo, L Chong, M Lee, T Lee, ...
Accounts of chemical research 33 (12), 889-897, 2000
Automatic atom type and bond type perception in molecular mechanical calculations
J Wang, W Wang, PA Kollman, DA Case
Journal of molecular graphics and modelling 25 (2), 247-260, 2006
An all atom force field for simulations of proteins and nucleic acids
SJ Weiner, PA Kollman, DT Nguyen, DA Case
Journal of computational chemistry 7 (2), 230-252, 1986
AMBER, a package of computer programs for applying molecular mechanics, normal mode analysis, molecular dynamics and free energy calculations to simulate the structural and …
DA Pearlman, DA Case, JW Caldwell, WS Ross, TE Cheatham III, ...
Computer Physics Communications 91 (1-3), 1-41, 1995
Exploring protein native states and large‐scale conformational changes with a modified generalized born model
A Onufriev, D Bashford, DA Case
Proteins: Structure, Function, and Bioinformatics 55 (2), 383-394, 2004
Force fields for protein simulations
JW Ponder, DA Case
Advances in protein chemistry 66, 27-85, 2003
CHARMM-GUI input generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM simulations using the CHARMM36 additive force field
J Lee, X Cheng, JM Swails, MS Yeom, PK Eastman, JA Lemkul, S Wei, ...
Journal of chemical theory and computation 12 (1), 405-413, 2016
An overview of the Amber biomolecular simulation package
R Salomon‐Ferrer, DA Case, RC Walker
Wiley Interdisciplinary Reviews: Computational Molecular Science 3 (2), 198-210, 2013
Continuum solvent studies of the stability of DNA, RNA, and phosphoramidate− DNA helices
J Srinivasan, TE Cheatham, P Cieplak, PA Kollman, DA Case
Journal of the American Chemical Society 120 (37), 9401-9409, 1998
Generalized born models of macromolecular solvation effects
D Bashford, DA Case
Annual review of physical chemistry 51 (1), 129-152, 2000
Insights into protein–protein binding by binding free energy calculation and free energy decomposition for the Ras–Raf and Ras–RalGDS complexes
H Gohlke, C Kiel, DA Case
Journal of molecular biology 330 (4), 891-913, 2003
Theory and applications of the generalized Born solvation model in macromolecular simulations
V Tsui, DA Case
Biopolymers: Original Research on Biomolecules 56 (4), 275-291, 2000
Modification of the generalized Born model suitable for macromolecules
A Onufriev, D Bashford, DA Case
The Journal of Physical Chemistry B 104 (15), 3712-3720, 2000
Orbital interactions, electron delocalization and spin coupling in iron-sulfur clusters
L Noodleman, CY Peng, DA Case, JM Mouesca
Coordination Chemistry Reviews 144, 199-244, 1995
Converging free energy estimates: MM‐PB (GB) SA studies on the protein–protein complex Ras–Raf
H Gohlke, DA Case
Journal of computational chemistry 25 (2), 238-250, 2004
Three-dimensional solution structure of a single zinc finger DNA-binding domain
MS Lee, GP Gippert, KV Soman, DA Case, PE Wright
Science 245 (4918), 635-637, 1989
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