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Potential Mean Force from Umbrella Sampling Simulations: What Can We Learn and What Is Missed?
Changes in free energy provide valuable information for molecular recognition, including both ligand–receptor binding thermodynamics and kinetics. Umbrella sampling (US), a widely used free energy calculation method, has long been used to explore the dissociation process of ligand–receptor systems a...
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| Publicado no: | J Chem Theory Comput |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2019
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6456367/ https://ncbi.nlm.nih.gov/pubmed/30811931 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.8b01142 |
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