Guthrie J Peter
University of Western Ontario.
J Phys Chem B. 2009 Apr 9;113(14):4501-7. doi: 10.1021/jp806724u.
The accompanying set of papers arose from a recent blind challenge to computational solvation energies. The challenge was based on a set of 63 drug-like molecules for which solvation energies could be extracted from the literature. While the results are encouraging, there is still need for improvement.
随附的这组论文源自最近对计算溶剂化能的一次盲测挑战。该挑战基于一组63个类药物分子，其溶剂化能可从文献中获取。尽管结果令人鼓舞，但仍有改进的必要。
