Efficient molecular mechanics simulations of the folding, orientation, and assembly of peptides in lipid bilayers using an implicit atomic solvation model Andrew J. BordnerBarry ZormanRuben Abagyan OriginalPaper 09 September 2011 Pages: 895 - 911
Charge density distributions derived from smoothed electrostatic potential functions: design of protein reduced point charge models Laurence LeherteDaniel P. Vercauteren OriginalPaper 14 September 2011 Pages: 913 - 930
De novo design by pharmacophore-based searches in fragment spaces Tobias LippertTanja Schulz-GaschMatthias Rarey OriginalPaper 16 September 2011 Pages: 931 - 945
Characterization of PDZ domain–peptide interactions using an integrated protocol of QM/MM, PB/SA, and CFEA analyses Feifei TianYonggang LvLi Yang OriginalPaper 01 October 2011 Pages: 947 - 958
Binding of novel fullerene inhibitors to HIV-1 protease: insight through molecular dynamics and molecular mechanics Poisson–Boltzmann surface area calculations Haralambos TzoupisGeorgios LeonisManthos G. Papadopoulos OriginalPaper 04 October 2011 Pages: 959 - 976
Discovery of novel human acrosin inhibitors by virtual screening Xuefei LiuGuoqiang DongJiaguo Lü OriginalPaper 08 October 2011 Pages: 977 - 985
Carboxylator: incorporating solvent-accessible surface area for identifying protein carboxylation sites Cheng-Tsung LuShu-An ChenTzong-Yi Lee OriginalPaper 22 October 2011 Pages: 987 - 995