How Robust Is the Reversible Steric Shielding Strategy for Photoswitchable Organocatalysts?

por Gallarati, Simone, Fabregat, Raimon, Juraskova, Veronika, Inizan, Theo Jaffrelot, Corminboeuf, Clemence
Publicado 2022

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