CHARMM-GUI Nanomaterial Modeler for Modeling and Simulation of Nanomaterial Systems.

ABSTRACT: Molecular modeling and simulation are invaluable tools for nanoscience that predict mechanical, physicochemical, and thermodynamic properties of nanomaterials and provide molecular-level insight into underlying mechanisms. However, building nanomaterial-containing systems remains challenging due to the lack of reliable and integrated cyberinfrastructures. Here we present Nanomaterial Modeler in CHARMM-GUI, a web-based cyberinfrastructure that provides an automated process to generate various nanomaterial models, associated topologies, and configuration files to perform state-of-the-art molecular dynamics simulations using most simulation packages. The nanomaterial models are based on the interface force field, one of the most reliable force fields (FFs). The transferability of nanomaterial

SUBMITTER: Choi YK 

PROVIDER: S-EPMC8752518 | biostudies-literature | 2022 Jan

REPOSITORIES: biostudies-literature