GENESIS 1.1: A hybrid‐parallel molecular dynamics simulator with enhanced sampling algorithms on multiple computational platforms
GENeralized‐Ensemble SImulation System (GENESIS) is a software package for molecular
dynamics (MD) simulation of biological systems. It is designed to extend limitations in system …
dynamics (MD) simulation of biological systems. It is designed to extend limitations in system …
Promoting transparency and reproducibility in enhanced molecular simulations
Nature methods, 2019 - nature.com
The PLUMED consortium unifies developers and contributors to PLUMED, an open-source
library for enhanced-sampling, free-energy calculations and the analysis of molecular …
library for enhanced-sampling, free-energy calculations and the analysis of molecular …
[HTML][HTML] A web resource for standardized benchmark datasets, metrics, and Rosetta protocols for macromolecular modeling and design
The development and validation of computational macromolecular modeling and design
methods depend on suitable benchmark datasets and informative metrics for comparing …
methods depend on suitable benchmark datasets and informative metrics for comparing …
AmberTools
AmberTools | Journal of Chemical Information and Modeling ACS ACS Publications C&EN CAS
Find my institution Log In Journal of Chemical Information and Modeling ACS Publications …
Find my institution Log In Journal of Chemical Information and Modeling ACS Publications …
[HTML][HTML] Materials Studio 20th anniversary
M Meunier, S Robertson - Molecular Simulation, 2021 - Taylor & Francis
The present special issue of Molecular Simulation is a collection of papers celebrating the
20th Anniversary of the molecular modelling software: Materials Studio®. A similar special …
20th Anniversary of the molecular modelling software: Materials Studio®. A similar special …