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 …
Operando characterization of organic mixed ionic/electronic conducting materials
Operando characterization plays an important role in revealing the structure–property
relationships of organic mixed ionic/electronic conductors (OMIECs), enabling the direct …
relationships of organic mixed ionic/electronic conductors (OMIECs), enabling the direct …
[HTML][HTML] Scalable molecular dynamics on CPU and GPU architectures with NAMD
NAMD is a molecular dynamics program designed for high-performance simulations of very
large biological objects on CPU-and GPU-based architectures. NAMD offers scalable …
large biological objects on CPU-and GPU-based architectures. NAMD offers scalable …
An empirical polarizable force field based on the classical drude oscillator model: development history and recent applications
Molecular mechanics force fields that explicitly account for induced polarization represent
the next generation of physical models for molecular dynamics simulations. Several …
the next generation of physical models for molecular dynamics simulations. Several …
[HTML][HTML] sGDML: Constructing accurate and data efficient molecular force fields using machine learning
We present an optimized implementation of the recently proposed symmetric gradient
domain machine learning (sGDML) model. The sGDML model is able to faithfully reproduce …
domain machine learning (sGDML) model. The sGDML model is able to faithfully reproduce …
Rapid parameterization of small molecules using the force field toolkit
CG Mayne, J Saam, K Schulten… - Journal of …, 2013 - Wiley Online Library
The inability to rapidly generate accurate and robust parameters for novel chemical matter
continues to severely limit the application of molecular dynamics simulations to many …
continues to severely limit the application of molecular dynamics simulations to many …
Biomolecular simulation: a computational microscope for molecular biology
Molecular dynamics simulations capture the behavior of biological macromolecules in full
atomic detail, but their computational demands, combined with the challenge of …
atomic detail, but their computational demands, combined with the challenge of …
Transferable, polarizable force field for ionic liquids
K Goloviznina, JN Canongia Lopes… - Journal of chemical …, 2019 - ACS Publications
A general, transferable, polarizable force field for molecular simulation of ionic liquids (ILs)
and their mixtures with molecular compounds is developed. This polarizable model is …
and their mixtures with molecular compounds is developed. This polarizable model is …
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) …
Polarizable force field for peptides and proteins based on the classical drude oscillator
Presented is a polarizable force field based on a classical Drude oscillator framework,
currently implemented in the programs CHARMM and NAMD, for modeling and molecular …
currently implemented in the programs CHARMM and NAMD, for modeling and molecular …