NEW METHOD FOR PREDICTING BINDING-AFFINITY IN COMPUTER-AIDED DRUG DESIGN
NEW METHOD FOR PREDICTING BINDING-AFFINITY IN COMPUTER-AIDED DRUG DESIGN
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DOI：
10.1093/protein/7.3.385
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发表时间：
1994-03-01
期刊：
影响因子：
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通讯作者：
SAMUELSSON, JE
中科院分区：
文献类型：
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作者：
AQVIST, J;MEDINA, C;SAMUELSSON, JE
提出了一种从分子动力学（MID）模拟中计算结合自由能的半经验方法。它是基于标准热力学循环和从相应的Mn平均值的极性和非极性自由能贡献的线性近似。该方法在一组内硫肽抑制剂上进行了测试，发现对绝对自由能和相对自由能都给出了准确的结果。
A new semi-empirical method for calculating free energies of binding from molecular dynamics (MID) simulations is presented. It is based on standard thermodynamic cycles and on a linear approximation of polar and non-polar free energy contributions from the corresponding Mn averages. The method is tested on a set of endothiapepsin inhibitors and found to give accurate results both for absolute as well as relative free energies.