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Targeting Electrostatic Interactions in Accelerated Molecular Dynamics with Application to Protein Partial Unfolding
Accelerated molecular dynamics (aMD) is a promising sampling method to generate an ensemble of conformations and to explore the free energy landscape of proteins in explicit solvent. Its success resides in its ability to reduce barriers in the dihedral and the total potential energy space. However,...
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| Publicado no: | J Chem Theory Comput |
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| Main Authors: | , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2015
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4925148/ https://ncbi.nlm.nih.gov/pubmed/26575554 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct501090y |
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