A Python tool to set up relative free energy calculations in GROMACS Pavel V. KlimovichDavid L. Mobley OriginalPaper 20 October 2015 Pages: 1007 - 1014
Avalanche for shape and feature-based virtual screening with 3D alignment David J. DillerNancy D. ConnellWilliam J. Welsh OriginalPaper 12 October 2015 Pages: 1015 - 1024
Extracting ligands from receptors by reversed targeted molecular dynamics Romain M. Wolf OriginalPaper 05 August 2015 Pages: 1025 - 1034
Molecular simulation assisted identification of Ca2+ binding residues in TMEM16A Chun-Li PangHong-Bo YuanYue-Bin Han OriginalPaper 19 October 2015 Pages: 1035 - 1043
Statistical analysis of EGFR structures’ performance in virtual screening Yan LiXiang LiZigang Dong OriginalPaper 17 October 2015 Pages: 1045 - 1055
Activity prediction of substrates in NADH-dependent carbonyl reductase by docking requires catalytic constraints and charge parameterization of catalytic zinc environment Gaurao V. DhokeChristoph LodererMarco Bocola OriginalPaper 03 November 2015 Pages: 1057 - 1069
Erratum to: Design of chemical space networks using a Tanimoto similarity variant based upon maximum common substructures Bijun ZhangMartin VogtJürgen Bajorath Erratum 09 November 2015 Pages: 1071 - 1072