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Protecting High Energy Barriers: A New Equation to Regulate Boost Energy in Accelerated Molecular Dynamics Simulations
Molecular dynamics (MD) is one of the most common tools in computational chemistry. Recently, our group has employed accelerated molecular dynamics (aMD) to improve the conformational sampling over conventional molecular dynamics techniques. In the original aMD implementation, sampling is greatly im...
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| Main Authors: | , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American Chemical Society
2011
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| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3254191/ https://ncbi.nlm.nih.gov/pubmed/22241967 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct200615k |
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