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David Cerutti
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Amber 2021
DA Case, HM Aktulga, K Belfon, I Ben-Shalom, SR Brozell, DS Cerutti, ...
University of California, San Francisco, 2021
56492021
OPLS3: a force field providing broad coverage of drug-like small molecules and proteins
E Harder, W Damm, J Maple, C Wu, M Reboul, JY Xiang, L Wang, ...
Journal of chemical theory and computation 12 (1), 281-296, 2016
28572016
GPU-accelerated molecular dynamics and free energy methods in Amber18: performance enhancements and new features
TS Lee, DS Cerutti, D Mermelstein, C Lin, S LeGrand, TJ Giese, ...
Journal of chemical information and modeling 58 (10), 2043-2050, 2018
3562018
AMBER 2018, University of California, San Francisco, 2018
DA Case, JT Berryman, RM Betz, DS Cerutti, TE Cheatham III, TA Darden, ...
There is no corresponding record for this reference, 2015
2502015
The FF14SB force field
DA Case, V Babin, JT Berryman, RM Betz, Q Cai, DS Cerutti, ...
Amber 14, 29-31, 2014
2502014
AMBER 14; University of California: San Francisco, 2014
DA Case, V Babin, JT Berryman, RM Betz, Q Cai, DS Cerutti, ...
There is no corresponding record for this reference, 1-826, 2014
2462014
AmberTools
DA Case, HM Aktulga, K Belfon, DS Cerutti, GA Cisneros, VWD Cruzeiro, ...
Journal of chemical information and modeling 63 (20), 6183-6191, 2023
2192023
Further along the road less traveled: AMBER ff15ipq, an original protein force field built on a self-consistent physical model
KT Debiec, DS Cerutti, LR Baker, AM Gronenborn, DA Case, LT Chong
Journal of chemical theory and computation 12 (8), 3926-3947, 2016
1952016
Staggered mesh Ewald: an extension of the smooth particle-mesh Ewald method adding great versatility
DS Cerutti, RE Duke, TA Darden, TP Lybrand
Journal of chemical theory and computation 5 (9), 2322-2338, 2009
1522009
Derivation of fixed partial charges for amino acids accommodating a specific water model and implicit polarization
DS Cerutti, JE Rice, WC Swope, DA Case
The Journal of Physical Chemistry B 117 (8), 2328-2338, 2013
1362013
AmberTools 16
DA Case, RM Betz, W Botello-Smith, DS Cerutti, TE Cheatham III, ...
University of California, San Francisco, 2016
1222016
AMBER 2018; 2018
DA Case, IY Ben-Shalom, SR Brozell, DS Cerutti, TE Cheatham III, ...
University of California, San Francisco, 2018
1152018
AMBER 14. 2014
DA Case, V Babin, J Berryman, RM Betz, Q Cai, DS Cerutti, ...
University of California, San Francisco, 2014
1092014
ff14ipq: A self-consistent force field for condensed-phase simulations of proteins
DS Cerutti, WC Swope, JE Rice, DA Case
Journal of chemical theory and computation 10 (10), 4515-4534, 2014
1062014
Simulations of a protein crystal with a high resolution X-ray structure: evaluation of force fields and water models
DS Cerutti, PL Freddolino, RE Duke Jr, DA Case
The Journal of Physical Chemistry B 114 (40), 12811-12824, 2010
1052010
Alchemical prediction of hydration free energies for SAMPL
DL Mobley, S Liu, DS Cerutti, WC Swope, JE Rice
Journal of computer-aided molecular design 26, 551-562, 2012
962012
Amber 2020: University of california
DA Case, K Belfon, I Ben-Shalom, S Brozell, D Cerutti, T Cheatham, ...
San Francisco, 2020
952020
A vulnerability in popular molecular dynamics packages concerning Langevin and Andersen dynamics
DS Cerutti, R Duke, PL Freddolino, H Fan, TP Lybrand
Journal of chemical theory and computation 4 (10), 1669-1680, 2008
922008
Simulations of a Protein Crystal: Explicit Treatment of Crystallization Conditions Links Theory and Experiment in the Streptavidin− Biotin Complex
DS Cerutti, I Le Trong, RE Stenkamp, TP Lybrand
Biochemistry 47 (46), 12065-12077, 2008
572008
Peptide crystal simulations reveal hidden dynamics
PA Janowski, DS Cerutti, J Holton, DA Case
Journal of the American Chemical Society 135 (21), 7938-7948, 2013
522013
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Articles 1–20