Molecular dynamics simulations of ionic liquids and electrolytes using polarizable force fields
Many applications in chemistry, biology, and energy storage/conversion research rely on
molecular simulations to provide fundamental insight into structural and transport properties …
molecular simulations to provide fundamental insight into structural and transport properties …
Tinker 8: software tools for molecular design
The Tinker software, currently released as version 8, is a modular molecular mechanics and
dynamics package written primarily in a standard, easily portable dialect of Fortran 95 with …
dynamics package written primarily in a standard, easily portable dialect of Fortran 95 with …
Advanced potential energy surfaces for molecular simulation
Advanced potential energy surfaces are defined as theoretical models that explicitly include
many-body effects that transcend the standard fixed-charge, pairwise-additive paradigm …
many-body effects that transcend the standard fixed-charge, pairwise-additive paradigm …
Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields
We present Tinker-HP, a massively MPI parallel package dedicated to classical molecular
dynamics (MD) and to multiscale simulations, using advanced polarizable force fields (PFF) …
dynamics (MD) and to multiscale simulations, using advanced polarizable force fields (PFF) …
A QM/MM approach using the AMOEBA polarizable embedding: from ground state energies to electronic excitations
A fully polarizable implementation of the hybrid quantum mechanics/molecular mechanics
approach is presented, where the classical environment is described through the AMOEBA …
approach is presented, where the classical environment is described through the AMOEBA …
Scalable hybrid deep neural networks/polarizable potentials biomolecular simulations including long-range effects
Deep-HP is a scalable extension of the Tinker-HP multi-GPU molecular dynamics (MD)
package enabling the use of Pytorch/TensorFlow Deep Neural Network (DNN) models …
package enabling the use of Pytorch/TensorFlow Deep Neural Network (DNN) models …
Tinker-HP: Accelerating molecular dynamics simulations of large complex systems with advanced point dipole polarizable force fields using GPUs and multi-GPU …
We present the extension of the Tinker-HP package (Lagardère, Chem. Sci. 2018, 9, 956−
972) to the use of Graphics Processing Unit (GPU) cards to accelerate molecular dynamics …
972) to the use of Graphics Processing Unit (GPU) cards to accelerate molecular dynamics …
Hybrid QM/MM molecular dynamics with AMOEBA polarizable embedding
We present the implementation of a Born–Oppenheimer (BO) hybrid quantum
mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) strategy using density …
mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) strategy using density …
Tinker‐OpenMM: Absolute and relative alchemical free energies using AMOEBA on GPUs
The capabilities of the polarizable force fields for alchemical free energy calculations have
been limited by the high computational cost and complexity of the underlying potential …
been limited by the high computational cost and complexity of the underlying potential …
Computationally driven discovery of SARS-CoV-2 M pro inhibitors: from design to experimental validation
We report a fast-track computationally driven discovery of new SARS-CoV-2 main protease
(Mpro) inhibitors whose potency ranges from mM for the initial non-covalent ligands to sub …
(Mpro) inhibitors whose potency ranges from mM for the initial non-covalent ligands to sub …