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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Detalles Bibliográficos
Autores principales: Sinko, William, de Oliveira, César Augusto F., Pierce, Levi C. T., McCammon, J. Andrew
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2011
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3254191/
https://www.ncbi.nlm.nih.gov/pubmed/22241967
http://dx.doi.org/10.1021/ct200615k

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3254191/
https://www.ncbi.nlm.nih.gov/pubmed/22241967
http://dx.doi.org/10.1021/ct200615k

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