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Gaussian Accelerated Molecular Dynamics: Unconstrained Enhanced Sampling and Free Energy Calculation
[Image: see text] A Gaussian accelerated molecular dynamics (GaMD) approach for simultaneous enhanced sampling and free energy calculation of biomolecules is presented. By constructing a boost potential that follows Gaussian distribution, accurate reweighting of the GaMD simulations is achieved usin...
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| Pubblicato in: | J Chem Theory Comput |
|---|---|
| Autori principali: | , , |
| Natura: | Artigo |
| Lingua: | Inglês |
| Pubblicazione: |
American
Chemical Society
2015
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| Accesso online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4535365/ https://ncbi.nlm.nih.gov/pubmed/26300708 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.5b00436 |
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