Darrin M. York

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lee pedersenemeritus professor of chemistry, university of north carolina at chapel hillAdresse e-mail validée de ad.unc.edu
Michael E HarrisProfessor of Chemistry, University of FloridaAdresse e-mail validée de chem.ufl.edu
Xabier LopezUPV/EHUAdresse e-mail validée de ehu.eus
Joseph PiccirilliAdresse e-mail validée de uchicago.edu
Weitao YangPhilip Handler Professor, Department of Chemistry, Duke UniversityAdresse e-mail validée de duke.edu
David A CaseRutgers UniversityAdresse e-mail validée de biomaps.rutgers.edu
Jiali GaoShenzhen Bay Laboratory and University of MinnesotaAdresse e-mail validée de jialigao.org
Kwangho NamAdresse e-mail validée de uta.edu
Abir GangulyDirector & Head of Free Energy, TandemAIAdresse e-mail validée de tandemai.com
William G. ScottProfessor of Chemistry and Biochemistry, University of CaliforniaAdresse e-mail validée de ucsc.edu
Qiang CuiBoston University (previously University of Wisconsin, Madison)Adresse e-mail validée de bu.edu
Adrian RoitbergUniversity of Florida, Chemistry DepartmentAdresse e-mail validée de ufl.edu
Kenneth M. Merz Jr.University Distinguished Professor and Joseph Zichis Chair in Chemistry, Michigan State UniversityAdresse e-mail validée de msu.edu
Woody ShermanPsivant TherapeuticsAdresse e-mail validée de psivant.com
Thomas E. Cheatham, IIIProfessor of Medicinal Chemistry; Director Research Computing; University of UtahAdresse e-mail validée de utah.edu
Philip BevilacquaProfessor of Chemistry, The Pennsylvania State UniversityAdresse e-mail validée de psu.edu
Zoe CourniaSenior Researcher - Associate Professor level, Biomedical Research Foundation, Academy of AthensAdresse e-mail validée de bioacademy.gr
Benoit RouxProfessor of Biochemistry, The university of ChicagoAdresse e-mail validée de uchicago.edu
Chris ChipotUniversity of Lorraine — University of Illinois, Urbana-ChampaignAdresse e-mail validée de Univ-Lorraine.fr
Linfeng ZhangDP Technology; AI for Science InstituteAdresse e-mail validée de dp.tech

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Darrin M. York

Henry Rutgers University Professor, Rutgers University

Adresse e-mail validée de rutgers.edu - Page d'accueil

Drug Discovery RNA Structure and Function Multiscale Modeling Deep Learning Potentials


Titre Trier par citations Trier par année Trier par titre	Citée par Citée par	Année
Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems T Darden, D York, L Pedersen The Journal of chemical physics 98 (12), 10089-10092, 1993	29337	1993
CHARMM: the biomolecular simulation program BR Brooks, CL Brooks III, AD Mackerell Jr, L Nilsson, RJ Petrella, B Roux, ... Journal of computational chemistry 30 (10), 1545-1614, 2009	8555	2009
Amber 2021 DA Case, HM Aktulga, K Belfon, I Ben-Shalom, SR Brozell, DS Cerutti, ... University of California, San Francisco, 2021	5103	2021
The effect of long‐range electrostatic interactions in simulations of macromolecular crystals: A comparison of the Ewald and truncated list methods DM York, TA Darden, LG Pedersen The Journal of chemical physics 99 (10), 8345-8348, 1993	819	1993
A smooth solvation potential based on the conductor-like screening model DM York, M Karplus The Journal of Physical Chemistry A 103 (50), 11060-11079, 1999	480	1999
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	330	2018
Extension of the self-consistent-charge density-functional tight-binding method: third-order expansion of the density functional theory total energy and introduction of a … Y Yang, H Yu, D York, Q Cui, M Elstner The Journal of Physical Chemistry A 111 (42), 10861-10873, 2007	309	2007
An efficient linear-scaling Ewald method for long-range electrostatic interactions in combined QM/MM calculations K Nam, J Gao, DM York Journal of Chemical Theory and Computation 1 (1), 2-13, 2005	309	2005
A chemical potential equalization method for molecular simulations DM York, W Yang The Journal of chemical physics 104 (1), 159-172, 1996	277	1996
Constant pH replica exchange molecular dynamics in explicit solvent using discrete protonation states: implementation, testing, and validation JM Swails, DM York, AE Roitberg Journal of chemical theory and computation 10 (3), 1341-1352, 2014	259	2014
AMBER 2018, University of California, San Francisco, 2018 DA Case, JT Berryman, RM Betz, DS Cerutti, TE Cheatham III, TA Darden, ... Google Scholar There is no corresponding record for this reference, 2015	242	2015
Atomic-level accuracy in simulations of large protein crystals. DM York, A Wlodawer, LG Pedersen, TA Darden Proceedings of the National Academy of Sciences 91 (18), 8715-8718, 1994	238	1994
Linear‐scaling semiempirical quantum calculations for macromolecules TS Lee, DM York, W Yang The Journal of Chemical Physics 105 (7), 2744-2750, 1996	221	1996
Toward the accurate modeling of DNA: the importance of long-range electrostatics DM York, W Yang, H Lee, T Darden, LG Pedersen Journal of the American Chemical Society 117 (17), 5001-5002, 1995	221	1995
Alchemical binding free energy calculations in AMBER20: Advances and best practices for drug discovery TS Lee, BK Allen, TJ Giese, Z Guo, P Li, C Lin, TD McGee Jr, ... Journal of Chemical Information and Modeling 60 (11), 5595-5623, 2020	214	2020
Specific reaction parametrization of the AM1/d Hamiltonian for phosphoryl transfer reactions: H, O, and P atoms K Nam, Q Cui, J Gao, DM York Journal of Chemical Theory and Computation 3 (2), 486-504, 2007	170	2007
The fast Fourier Poisson method for calculating Ewald sums D York, W Yang The Journal of Chemical Physics 101 (4), 3298-3300, 1994	161	1994
Using AMBER18 for relative free energy calculations LF Song, TS Lee, C Zhu, DM York, KM Merz Jr Journal of chemical information and modeling 59 (7), 3128-3135, 2019	159	2019
Accurate proton affinity and gas-phase basicity values for molecules important in biocatalysis A Moser, K Range, DM York The Journal of Physical Chemistry B 114 (43), 13911-13921, 2010	159	2010
AMBER 2018, University of California, San Francisco DA Case, IY Ben-Shalom, SR Brozell, DS Cerutti, TE Cheatham III, ... Ta [Google Scholar], 2018	149	2018

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