Solvation free energies and partition coefficients with the coarse-grained and hybrid all-atom/coarse-grained MARTINI models Samuel Genheden OriginalPaper Open access 05 September 2017 Pages: 867 - 876
In silico probing and biological evaluation of SETDB1/ESET-targeted novel compounds that reduce tri-methylated histone H3K9 (H3K9me3) level Insun ParkYu Jin HwangAe Nim Pae OriginalPaper 06 September 2017 Pages: 877 - 889
Co-operative intra-protein structural response due to protein–protein complexation revealed through thermodynamic quantification: study of MDM2-p53 binding Sudipta SamantaSanchita Mukherjee OriginalPaper 04 September 2017 Pages: 891 - 903
Computational design of bio-inspired carnosine-based HOBr antioxidants Farzaneh SarramiLi-Juan YuAmir Karton OriginalPaper 08 September 2017 Pages: 905 - 913
Structural rationale for the cross-resistance of tumor cells bearing the A399V variant of elongation factor eEF1A1 to the structurally unrelated didemnin B, ternatin, nannocystin A and ansatrienin B Pedro A. Sánchez-MurciaÁlvaro Cortés-CabreraFederico Gago OriginalPaper 12 September 2017 Pages: 915 - 928
Discovery of non-peptidic small molecule inhibitors of cyclophilin D as neuroprotective agents in Aβ-induced mitochondrial dysfunction Insun ParkAshwini M. LondheAe Nim Pae OriginalPaper 14 September 2017 Pages: 929 - 941
Convex-PL: a novel knowledge-based potential for protein-ligand interactions deduced from structural databases using convex optimization Maria KadukovaSergei Grudinin OriginalPaper 18 September 2017 Pages: 943 - 958