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Replica exchange Gaussian accelerated molecular dynamics: Improved enhanced sampling and free energy calculation
Through adding a harmonic boost potential to smooth the system potential energy surface, Gaussian accelerated molecular dynamics (GaMD) provides enhanced sampling and free energy calculation of biomolecules without the need of predefined reaction coordinates. This work continues to improve the accel...
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| Publicado en: | J Chem Theory Comput |
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| Autores principales: | , , |
| Formato: | Artigo |
| Lenguaje: | Inglês |
| Publicado: |
2018
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| Materias: | |
| Acceso en línea: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6747702/ https://ncbi.nlm.nih.gov/pubmed/29489349 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.7b01226 |
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