Applying Classical, Ab Initio, and Machine-Learning Molecular Dynamics Simulations to the Liquid Electrolyte for Rechargeable Batteries
Rechargeable batteries have become indispensable implements in our daily life and are
considered a promising technology to construct sustainable energy systems in the future …
considered a promising technology to construct sustainable energy systems in the future …
Water-Lean Solvents for Post-Combustion CO2 Capture: Fundamentals, Uncertainties, Opportunities, and Outlook
This review is designed to foster the discussion regarding the viability of postcombustion
CO2 capture by water-lean solvents, by separating fact from fiction for both skeptics and …
CO2 capture by water-lean solvents, by separating fact from fiction for both skeptics and …
[HTML][HTML] A suite of tutorials for the WESTPA rare-events sampling software [Article v1. 0]
The weighted ensemble (WE) strategy has been demonstrated to be highly efficient in
generating pathways and rate constants for rare events such as protein folding and protein …
generating pathways and rate constants for rare events such as protein folding and protein …
GROMACS: fast, flexible, and free
This article describes the software suite GROMACS (Groningen MAchine for Chemical
Simulation) that was developed at the University of Groningen, The Netherlands, in the early …
Simulation) that was developed at the University of Groningen, The Netherlands, in the early …
System-size dependence of diffusion coefficients and viscosities from molecular dynamics simulations with periodic boundary conditions
IC Yeh, G Hummer - The Journal of Physical Chemistry B, 2004 - ACS Publications
We study the system-size dependence of translational diffusion coefficients and viscosities
in molecular dynamics simulations under periodic boundary conditions. Simulations of water …
in molecular dynamics simulations under periodic boundary conditions. Simulations of water …
Wettability effect on nanoconfined water flow
Understanding and controlling the flow of water confined in nanopores has tremendous
implications in theoretical studies and industrial applications. Here, we propose a simple …
implications in theoretical studies and industrial applications. Here, we propose a simple …
Simulating water with rigid non-polarizable models: a general perspective
Over the last forty years many computer simulations of water have been performed using
rigid non-polarizable models. Since these models describe water interactions in an …
rigid non-polarizable models. Since these models describe water interactions in an …
Implementation of the CHARMM force field in GROMACS: analysis of protein stability effects from correction maps, virtual interaction sites, and water models
CHARMM27 is a widespread and popular force field for biomolecular simulation, and
several recent algorithms such as implicit solvent models have been developed specifically …
several recent algorithms such as implicit solvent models have been developed specifically …
Flexible simple point-charge water model with improved liquid-state properties
In order to introduce flexibility into the simple point-charge (SPC) water model, the impact of
the intramolecular degrees of freedom on liquid properties was systematically studied in this …
the intramolecular degrees of freedom on liquid properties was systematically studied in this …
Polarizable water model for the coarse-grained MARTINI force field
Coarse-grained (CG) simulations have become an essential tool to study a large variety of
biomolecular processes, exploring temporal and spatial scales inaccessible to traditional …
biomolecular processes, exploring temporal and spatial scales inaccessible to traditional …