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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...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
John Wiley & Sons, Ltd
2015
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| Materias: | |
| 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 |