Computationally driven discovery of SARS-CoV-2 Mpro inhibitors: from design to experimental validationrobert@deeptechfounders.com2022-06-06T18:06:54+00:00
Tinker-HP: Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields Using GPUs and Multi-GPU Systemsrobert@deeptechfounders.com2022-06-06T18:12:48+00:00
High-resolution mining of the SARS-CoV-2 main protease conformational space: supercomputer-driven unsupervised adaptive samplingrobert@deeptechfounders.com2022-06-06T18:14:02+00:00
Interfacial Water Many-Body Effects Drive Structural Dynamics and Allosteric Interactions in SARS-CoV-2 Main Protease Dimerization Interface | The Journal of Physical Chemistry Lettersrobert@deeptechfounders.com2022-06-06T18:23:12+00:00
Pushing the Limits of Multiple-Time-Step Strategies for Polarizable Point Dipole Molecular Dynamics | The Journal of Physical Chemistry Lettersrobert@deeptechfounders.com2022-06-06T18:16:20+00:00
Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fieldsrobert@deeptechfounders.com2022-06-06T18:15:27+00:00
