Cargando…
Efficient Empirical Valence Bond Simulations with GROMACS
[Image: see text] We describe a protocol to perform empirical valence bond (EVB) simulations using GROMACS software. EVB is a fast and reliable method that allows one to determine the reaction free-energy profiles in complex systems, such as enzymes, by employing classical force fields to represent...
| Autores principales: | , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
|
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10500987/ https://www.ncbi.nlm.nih.gov/pubmed/37623818 http://dx.doi.org/10.1021/acs.jctc.3c00714 |