Improved convergence of binding affinities with free energy perturbation: Application to nonpeptide ligands with pp60src SH2 domain Daniel J. PriceWilliam L. Jorgensen OriginalPaper Pages: 681 - 695
Prediction of blood-brain partitioning using Monte Carlo simulations of molecules in water Yiannis N. KaznessisMark E. SnowC. John Blankley OriginalPaper Pages: 697 - 708
A new topological index to elucidate apolar hydrocarbons Francisco Torrens OriginalPaper Pages: 709 - 719
Implicit solvation in the self-consistent mean field theory method: sidechain modelling and prediction of folding free energies of protein mutants Joaquim MendesAntónio M. BaptistaCláudio M. Soares OriginalPaper Pages: 721 - 740
Simultaneous prediction of aqueous solubility and octanol/water partition coefficient based on descriptors derived from molecular structure David J. LivingstoneMartyn G. FordDavid W. Salt OriginalPaper Pages: 741 - 752
Conformational analysis of kainate in aqueous solution in relation to its binding to AMPA and kainic acid receptors Peter Aadal NielsenTommy Liljefors OriginalPaper Pages: 753 - 763