Hu Hao, Yang Weitao
Department of Chemistry, Duke University, Durham, North Carolina 27708, USA.
J Chem Phys. 2005 Jul 22;123(4):041102. doi: 10.1063/1.1990113.
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.
我们开发了一种用于量子力学/分子力学（QM/MM）力场的双拓扑/双坐标自由能模拟方法。通过将两个并行过程合并为一个炼金术过程，我们能够在单个模拟中计算双自由能差（ΔΔF），这通常消除了一半昂贵的量子力学模拟。该方法已在计算几个分子对的溶剂化自由能差中进行了测试，并与实验结果显示出密切的一致性。
