Protonation-induced stereoisomerism in nicotine: Conformational studies using classical (AMBER) and ab initio (Car–Parrinello) molecular dynamics Philip S. HammondYudong WuJeffrey D. Schmitt OriginalPaper Pages: 1 - 15
Free energy perturbation approach to the critical assessment of selective cyclooxygenase-2 inhibitors Hwangseo ParkSangyoub Lee OriginalPaper Pages: 17 - 31
The prediction of human oral absorption for diffusion rate-limited drugs based on heuristic method and support vector machine H. X. LiuR. J. HuB. T. Fan OriginalPaper Pages: 33 - 46
A very large diversity space of synthetically accessible compounds for use with drug design programs Sergey NikitinNatalia ZaitsevaViktor Zosimov OriginalPaper Pages: 47 - 63
Journal of Computer-Aided Molecular Design incorporating Perspectives in Drug Discovery and Design Instructions for authors Pages: 65 - 68