论文标题
用分子密度功能理论预测弗雷索夫（Freesolv
Predicting hydration free energies of the FreeSolv database of druglike molecules with molecular density functional theory
论文作者
论文摘要
我们评估了分子密度功能理论（MDFT）的性能，以预测小药物样分子基准（FreeSolv）的水合抗抗性。超网链近似（HNC）中的MDFT与压力校正预示了Freesolv数据库的实验水合自由能在1 kcal/mol之内，每个分子的均值为两个CPU.min。这与基于基于模拟的自由启动计算相同，该计算通常需要数百cpu.h或每个分子的gpu.h。
We assess the performance of molecular densityfunctional theory (MDFT) to predict hydration freeenergies of the small drug-like molecules benchmark,FreeSolv. MDFT in the hyper-netted chain approx-imation (HNC) coupled with a pressure correctionpredicts experimental hydration free energies of theFreeSolv database within 1 kcal/mol with an averagecomputation time of two cpu.min per molecule. Thisis the same accuracy as for simulation based free en-ergy calculations that typically require hundreds ofcpu.h or tens of gpu.h per molecule.
