Dual-topology/dual-coordinate free-energy simulation using QM/MM force field |
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Authors: | Hu Hao Yang Weitao |
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Affiliation: | Department of Chemistry, Duke University, Durham, North Carolina 27708, USA. |
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Abstract: | We have developed a dual-topology/dual-coordinate free-energy simulation method for use with a QM/MM force field. By combining two parallel processes into one alchemical process, we are able to compute the double free-energy difference (delta deltaF) within a single simulation, which eliminates half of the expensive quantum-mechanical simulation in general. The method has been tested in computing the solvation free-energy differences of several molecular pairs and shows close agreement with experimental results. |
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