Polarizable Multipole-Based Force Field for Dimethyl and Trimethyl Phosphate

por Zhang, Changsheng, Lu, Chao, Wang, Qiantao, Ponder, Jay W., Ren, Pengyu
Publicado 2015

High-Resolution Crystal Structures of Protein Helices Reconciled with Three-Centered Hydrogen Bonds and Multipole Electrostatics

por Kuster, Daniel J., Liu, Chengyu, Fang, Zheng, Ponder, Jay W., Marshall, Garland R.
Publicado 2015

Truncated Conjugate Gradient: An Optimal Strategy for the Analytical Evaluation of the Many-Body Polarization Energy and Forces in Molecular Simulations

por Aviat, Félix, Levitt, Antoine, Stamm, Benjamin, Maday, Yvon, Ren, Pengyu, Ponder, Jay W., Lagardère, Louis, Piquemal, Jean-Philip
Publicado 2016

A structural basis for lithium and substrate binding of an inositide phosphatase

por Dollins, D. Eric, Xiong, Jian-Ping, Endo-Streeter, Stuart, Anderson, David E., Bansal, Vinay S., Ponder, Jay W., Ren, Yi, York, John D.
Publicado 2020

General Model for Treating Short-Range Electrostatic Penetration in a Molecular Mechanics Force Field

por Wang, Qiantao, Rackers, Joshua A., He, Chenfeng, Qi, Rui, Narth, Christophe, Lagardere, Louis, Gresh, Nohad, Ponder, Jay W., Piquemal, Jean-Philip, Ren, Pengyu
Publicado 2015

Tinker-HP: Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields Using GPUs and Multi-GPU Systems

por Adjoua, Olivier, Lagardère, Louis, Jolly, Luc-Henri, Durocher, Arnaud, Very, Thibaut, Dupays, Isabelle, Wang, Zhi, Inizan, Théo Jaffrelot, Célerse, Frédéric, Ren, Pengyu, Ponder, Jay W., Piquemal, Jean-Philip
Publicado 2021

Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields

por Lagardère, Louis, Jolly, Luc-Henri, Lipparini, Filippo, Aviat, Félix, Stamm, Benjamin, Jing, Zhifeng F., Harger, Matthew, Torabifard, Hedieh, Cisneros, G. Andrés, Schnieders, Michael J., Gresh, Nohad, Maday, Yvon, Ren, Pengyu Y., Ponder, Jay W., Piquemal, Jean-Philip
Publicado 2017

Computationally driven discovery of SARS-CoV-2 M(pro) inhibitors: from design to experimental validation

por El Khoury, Léa, Jing, Zhifeng, Cuzzolin, Alberto, Deplano, Alessandro, Loco, Daniele, Sattarov, Boris, Hédin, Florent, Wendeborn, Sebastian, Ho, Chris, El Ahdab, Dina, Jaffrelot Inizan, Theo, Sturlese, Mattia, Sosic, Alice, Volpiana, Martina, Lugato, Angela, Barone, Marco, Gatto, Barbara, Macchia, Maria Ludovica, Bellanda, Massimo, Battistutta, Roberto, Salata, Cristiano, Kondratov, Ivan, Iminov, Rustam, Khairulin, Andrii, Mykhalonok, Yaroslav, Pochepko, Anton, Chashka-Ratushnyi, Volodymyr, Kos, Iaroslava, Moro, Stefano, Montes, Matthieu, Ren, Pengyu, Ponder, Jay W., Lagardère, Louis, Piquemal, Jean-Philip, Sabbadin, Davide
Publicado 2022