92 citations · 107 across the 2 of their papers we have counts for
2 papers
physics.chem-ph2022★ 15 cited
Assessing the persistence of chalcogen bonds in solution with neural network potentials
Veronika Juraskova, Frederic Celerse, Ruben Laplaza +1
Non-covalent bonding patterns are commonly harvested as a design principle in the field of catalysis, supramolecular chemistry and functional materials to name a few. Yet, their co…
physics.comp-ph2020★ 92 cited
Tinker-HP : Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields using GPUs and Multi-GPUs systems
Olivier Adjoua, Louis Lagardère, Luc-Henri Jolly +9
We present the extension of the Tinker-HP package (Lagardère et al., Chem. Sci., 2018,9, 956-972) to the use of Graphics Processing Unit (GPU) cards to accelerate molecular dynamic…