NMR-restrained docking of a peptidic inhibitor to the N-terminal domain of the phosphoenolpyruvate:sugar phosphotransferase enzyme I Didier RognanSeema MukhijaOliver Zerbe OriginalPaper Pages: 103 - 115
Simulation of carbohydrate-protein interactions: Computer-aided design of a second generation GM1 mimic Anna BernardiMarta GalganoGiorgio Colombo OriginalPaper Pages: 117 - 128
The configurational dependence of binding free energies: A Poisson–Boltzmann study of Neuraminidase inhibitors Christopher J. WoodsMichael A. KingJonathan W. Essex OriginalPaper Pages: 129 - 144
Does a diol cyclic urea inhibitor of HIV-1 protease bind tighter than its corresponding alcohol form? A study by free energy perturbation and continuum electrostatics calculations Lu WangYong DuanPeter A. Kollman OriginalPaper Pages: 145 - 156
Ligand-receptor docking with the Mining Minima optimizer Laurent DavidRay LuoMichael K. Gilson OriginalPaper Pages: 157 - 171
Warmr: a data mining tool for chemical data Ross D. KingAshwin SrinivasanLuc Dehaspe OriginalPaper Pages: 173 - 181
A theoretical approach to the influence of the macrocycle conformation on the molecular electronic structure in Mg-porphyrins L.A. PovedaV.R. FerroR.H. González-Jonte OriginalPaper Pages: 183 - 193