Computation of protein-ligand binding free energies using quantum mechanical bespoke force fields
Computation of protein-ligand binding free energies using quantum mechanical bespoke force fields
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DOI：
10.1039/c9md00017h
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发表时间：
2019-07-01
期刊：
影响因子：
--
通讯作者：
Jorgensen, William L.
中科院分区：
文献类型：
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作者：
Cole, Daniel J.;de Vaca, Israel Cabeza;Jorgensen, William L.
针对 T4 溶菌酶的 L99A 突变体导出了量子力学定制的分子力学力场，并用于计算六种苯类似物与蛋白质的绝对结合自由能。理论与实验之间的良好一致性凸显了未来在计算机辅助药物设计中使用系统特定力场的潜力。
A quantum mechanical bespoke molecular mechanics force field is derived for the L99A mutant of T4 lysozyme and used to compute absolute binding free energies of six benzene analogs to the protein. Promising agreement between theory and experiment highlights the potential for future use of system-specific force fields in computer-aided drug design.