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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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| Autori principali: | , , , |
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| Natura: | Artigo |
| Lingua: | Inglês |
| Pubblicazione: |
American Chemical Society
2011
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| Accesso online: | 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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