Artikel dengan mandat akses publik - Lee-Ping WangPelajari lebih lanjut
Tersedia di suatu tempat: 69
OpenMM 7: Rapid development of high performance algorithms for molecular dynamics
P Eastman, J Swails, JD Chodera, RT McGibbon, Y Zhao, KA Beauchamp, ...
PLoS computational biology 13 (7), e1005659, 2017
Mandat: US National Science Foundation, US National Institutes of Health
MDTraj: a modern open library for the analysis of molecular dynamics trajectories
RT McGibbon, KA Beauchamp, MP Harrigan, C Klein, JM Swails, ...
Biophysical journal 109 (8), 1528-1532, 2015
Mandat: US National Institutes of Health
OpenMM 4: a reusable, extensible, hardware independent library for high performance molecular simulation
P Eastman, MS Friedrichs, JD Chodera, RJ Radmer, CM Bruns, JP Ku, ...
Journal of chemical theory and computation 9 (1), 461-469, 2013
Mandat: US National Institutes of Health
Building force fields: An automatic, systematic, and reproducible approach
LP Wang, TJ Martinez, VS Pande
The journal of physical chemistry letters 5 (11), 1885-1891, 2014
Mandat: US National Institutes of Health
Discovering chemistry with an ab initio nanoreactor
LP Wang, A Titov, R McGibbon, F Liu, VS Pande, TJ Martínez
Nature chemistry 6 (12), 1044-1048, 2014
Mandat: US Department of Energy, US National Institutes of Health
Systematic improvement of a classical molecular model of water
LP Wang, T Head-Gordon, JW Ponder, P Ren, JD Chodera, PK Eastman, ...
The Journal of Physical Chemistry B 117 (34), 9956-9972, 2013
Mandat: US National Institutes of Health
TeraChem: A graphical processing unit‐accelerated electronic structure package for large‐scale ab initio molecular dynamics
S Seritan, C Bannwarth, BS Fales, EG Hohenstein, CM Isborn, ...
Wiley Interdisciplinary Reviews: Computational Molecular Science 11 (2), e1494, 2021
Mandat: US National Science Foundation, US Department of Energy, US Department of …
Building a more predictive protein force field: a systematic and reproducible route to AMBER-FB15
LP Wang, KA McKiernan, J Gomes, KA Beauchamp, T Head-Gordon, ...
The Journal of Physical Chemistry B 121 (16), 4023-4039, 2017
Mandat: US National Science Foundation, US National Institutes of Health
Revised parameters for the AMOEBA polarizable atomic multipole water model
ML Laury, LP Wang, VS Pande, T Head-Gordon, JW Ponder
The Journal of Physical Chemistry B 119 (29), 9423-9437, 2015
Mandat: US National Institutes of Health
Non-bonded force field model with advanced restrained electrostatic potential charges (RESP2)
M Schauperl, PS Nerenberg, H Jang, LP Wang, CI Bayly, DL Mobley, ...
Communications chemistry 3 (1), 44, 2020
Mandat: US National Institutes of Health, US National Aeronautics and Space …
Development and benchmarking of open force field v1. 0.0—the parsley small-molecule force field
Y Qiu, DGA Smith, S Boothroyd, H Jang, DF Hahn, J Wagner, CC Bannan, ...
Journal of chemical theory and computation 17 (10), 6262-6280, 2021
Mandat: US National Science Foundation, US National Institutes of Health
Automated discovery and refinement of reactive molecular dynamics pathways
LP Wang, RT McGibbon, VS Pande, TJ Martinez
Journal of chemical theory and computation 12 (2), 638-649, 2016
Mandat: US Department of Energy
Calculations of the electric fields in liquid solutions
SD Fried, LP Wang, SG Boxer, P Ren, VS Pande
The Journal of Physical Chemistry B 117 (50), 16236-16248, 2013
Mandat: US National Institutes of Health
Development and benchmarking of open force field 2.0. 0: The Sage small molecule force field
S Boothroyd, PK Behara, OC Madin, DF Hahn, H Jang, V Gapsys, ...
Journal of Chemical Theory and Computation 19 (11), 3251-3275, 2023
Mandat: US National Science Foundation, US National Institutes of Health, UK Medical …
Large earthquakes create vertical permeability by breaching aquitards
CY Wang, X Liao, LP Wang, CH Wang, M Manga
Water Resources Research 52 (8), 5923-5937, 2016
Mandat: US National Science Foundation
Modeling organochlorine compounds and the σ-hole effect using a polarizable multipole force field
X Mu, Q Wang, LP Wang, SD Fried, JP Piquemal, KN Dalby, P Ren
The Journal of Physical Chemistry B 118 (24), 6456-6465, 2014
Mandat: US National Institutes of Health
Advanced potential energy surfaces for molecular simulation
A Albaugh, HA Boateng, RT Bradshaw, ON Demerdash, J Dziedzic, ...
The Journal of Physical Chemistry B 120 (37), 9811-9832, 2016
Mandat: US National Science Foundation, US Department of Energy, US National …
Automated code engine for graphical processing units: Application to the effective core potential integrals and gradients
C Song, LP Wang, TJ Martínez
Journal of chemical theory and computation 12 (1), 92-106, 2016
Mandat: US National Science Foundation, US Department of Energy
Quantum chemistry calculations for metabolomics: Focus review
RM Borges, SM Colby, S Das, AS Edison, O Fiehn, T Kind, J Lee, ...
Chemical reviews 121 (10), 5633-5670, 2021
Mandat: US Department of Energy, US National Institutes of Health
Tensor hypercontraction second-order Møller–Plesset perturbation theory: Grid optimization and reaction energies
SIL Kokkila Schumacher, EG Hohenstein, RM Parrish, LP Wang, ...
Journal of chemical theory and computation 11 (7), 3042-3052, 2015
Mandat: US Department of Energy
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