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Free Energy Calculations using a Swarm-Enhanced Sampling Molecular Dynamics Approach

Free energy simulations are an established computational tool in modelling chemical change in the condensed phase. However, sampling of kinetically distinct substates remains a challenge to these approaches. As a route to addressing this, we link the methods of thermodynamic integration (TI) and swa...

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Detalles Bibliográficos
Autores principales:	Burusco, Kepa K, Bruce, Neil J, Alibay, Irfan, Bryce, Richard A
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	John Wiley & Sons, Ltd 2015
Materias:	Articles
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4676921/ https://www.ncbi.nlm.nih.gov/pubmed/26418190 http://dx.doi.org/10.1002/cphc.201500524

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