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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Autores principales: Sinko, William, de Oliveira, César Augusto F., Pierce, Levi C. T., McCammon, J. Andrew
Formato: Artigo
Lenguaje:Inglês
Publicado: American Chemical Society 2011
Acceso en línea: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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