학술논문
Benchmarking a dual-scale hybrid simulation framework for small globular proteins combining the CHARMM36 and Martini2 models
Document Type
Article
Author
Source
In Journal of Molecular Graphics and Modelling March 2025 135
Subject
Language
ISSN
1093-3263
Abstract
@@@@Highlights •A dual scale Charmm36-Martini2 mixed hybrid model is implemented.•Comparison of conformational sampling in hybrid simulations with atomistic simulations.•Predicting NMR and SAXS observables from hybrid simulations.•Testing water dynamics in hybrid simulations.