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以 4-苯甲酰基-1-(4-甲基-咪唑-5-基)-碳酰基硫代氨基脲为例探讨分子力学的实现问题。

Problems with molecular mechanics implementations on the example of 4-benzoyl-1-(4-methyl-imidazol-5-yl)-carbonylthiosemicarbazide.

机构信息

Department of Organic Chemistry, Faculty of Pharmacy, Medical University, Chodzki 4a, 20-093 Lublin, Poland.

出版信息

J Mol Model. 2012 Mar;18(3):843-9. doi: 10.1007/s00894-011-1117-1. Epub 2011 May 28.

DOI:10.1007/s00894-011-1117-1
PMID:21625902
Abstract

Results from force fields implemented in HyperChem, a program frequently used in studies of bioactive compounds, have been compared using the example of the conformational analysis of a 1-carbonylthiosemicarbazide that exhibits strong antibacterial activity. By comparing these results with the original force fields and the experimental NMR ROESY spectrum, it was shown that these implementations can lead to erroneous results.

摘要

结果从力场中实现的 HyperChem，一个程序常用于研究生物活性化合物，已经进行了比较，以一个 1-羰基硫代半卡巴肼的构象分析为例，该化合物表现出强烈的抗菌活性。通过比较这些结果与原始力场和实验 NMR ROESY 谱，表明这些实现可能导致错误的结果。

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