OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules
OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules
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DOI：
10.1021/acs.jctc.8b01026
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发表时间：
2019-03-01
影响因子：
5.5
通讯作者：
Harder, Edward D.
中科院分区：
文献类型：
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作者：
Roos, Katarina;Wu, Chuanjie;Harder, Edward D.
在OPLS3力场的基础上，我们报告了一个增强的模型，OPLS3e，通过解决化学型可转移性的限制，进一步扩大了其对医学相关化学空间的覆盖范围。OPLS3e通过采用新的参数类型来实现这一点，这些参数类型可以识别具有更大化学特异性的部分，并集成了一种动态参数化方法来分配部分电荷。因此，相对于评估小分子构象倾向、溶剂化和蛋白质-配体结合的性能基准，OPLS3e导致了更高的准确性。
Building upon the OPLS3 force field we report on an enhanced model, OPLS3e, that further extends its coverage of medicinally relevant chemical space by addressing limitations in chemotype transferability. OPLS3e accomplishes this by incorporating new parameter types that recognize moieties with greater chemical specificity and integrating an on-the-fly parametrization approach to the assignment of partial charges. As a consequence, OPLS3e leads to greater accuracy against performance benchmarks that assess small molecule conformational propensities, solvation, and protein-ligand binding.