A remark on the efficiency of the double-system/single-box nonequilibrium approach in the SAMPL6 SAMPLing challenge Piero Procacci OriginalPaper 11 April 2020 Pages: 635 - 639
Performing solvation free energy calculations in LAMMPS using the decoupling approach Vikram KhannaJacob I. MonroeBaron Peters OriginalPaper 28 February 2020 Pages: 641 - 646
A new method for estimating the relative binding free energy, derived from a free energy variational principle for the Pim-1-kinase–ligand and FKBP–ligand systems Takeshi AshidaTakeshi Kikuchi OriginalPaper 27 February 2020 Pages: 647 - 658
Towards the understanding of the activity of G9a inhibitors: an activity landscape and molecular modeling approach Edgar López-LópezObdulia RabalJosé L. Medina-Franco OriginalPaper 14 February 2020 Pages: 659 - 669
Identification and neuroprotective evaluation of a potential c-Jun N-terminal kinase 3 inhibitor through structure-based virtual screening and in-vitro assay Ravi Kumar RajanM. Ramanathan OriginalPaper 10 February 2020 Pages: 671 - 682
How N-(pyridin-4-yl)pyridin-4-amine and its methyl and nitro derivatives are arranged in the interlayer space of zirconium sulfophenylphosphonate: a problem solved by experimental and calculation methods Petr KovářJakub ŠkodaFilip Bureš OriginalPaper 12 February 2020 Pages: 683 - 695
A Taxicab geometry quantification system to evaluate the performance of in silico methods: a case study on adenosine receptors ligands Kamil J. KuderIlona MichalikPeter Kolb OriginalPaper Open access 28 February 2020 Pages: 697 - 707
