Treatment of Halogen Bonding in the OPLS-AA Force Field; Application to Potent Anti-HIV Agents.
Treatment of Halogen Bonding in the OPLS-AA Force Field; Application to Potent Anti-HIV Agents.
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DOI：
10.1021/ct300180w
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发表时间：
2012-10-09
影响因子：
5.5
通讯作者：
Schyman, Patric
中科院分区：
文献类型：
--
作者：
Jorgensen, William L.;Schyman, Patric
在OPLS- aa和OPLS/CM1A力场中对芳基卤化物中氯、溴和碘的表示进行了修改，以加入卤素键合。增强力场OPLS- aax和OPLS/CM1Ax已用于计算卤代苯的路易斯碱气相配合物，以及卤代苯的水化自由能、密度和汽化热。并与MP2/aug-cc-pVDZ（-PP）计算结果进行了比较。MCPRO软件的实现还允许通过蒙特卡罗/自由能摄动计算计算一系列HIV逆转录酶抑制剂的相对自由结合能。这些结果支持了一种观点，即一种异常有效的氯类似物的活性可能受益于脯氨酸残基的羰基与卤素键合。
The representation of chlorine, bromine, and iodine in aryl halides has been modified in the OPLS-AA and OPLS/CM1A force fields in order to incorporate halogen bonding. The enhanced force fields, OPLS-AAx and OPLS/CM1Ax, have been tested in calculations on gas-phase complexes of halobenzenes with Lewis bases, and for free energies of hydration, densities, and heats of vaporization of halobenzenes. Comparisons with results of MP2/aug-cc-pVDZ(-PP) calculations for the complexes are included. Implementation in the MCPRO software also allowed computation of relative free energies of binding for a series of HIV reverse transcriptase inhibitors via Monte Carlo/free-energy perturbation calculations. The results support the notion that the activity of an unusually potent chloro analog likely benefits from halogen bonding with the carbonyl group of a proline residue.
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