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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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書誌詳細
主要な著者: Sinko, William, de Oliveira, César Augusto F., Pierce, Levi C. T., McCammon, J. Andrew
フォーマット: Artigo
言語:Inglês
出版事項: American Chemical Society 2011
オンライン・アクセス: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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