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Journal of Computer-Aided Molecular Design|October 21, 2015
Molecular simulation assisted identification of Ca(2+) binding residues in TMEM16AChun-Li Pang, Hong-Bo Yuan, Tian-Guang Cao, et al.Journal of Computer-Aided Molecular Design|October 21, 2015
The statistics of virtual screening and lead optimizationMark McGann, Anthony Nicholls, Istvan EnyedyJournal of Computer-Aided Molecular Design|November 18, 2015
Predicting the relative binding affinity of mineralocorticoid receptor antagonists by density functional methodsKatarina Roos, Anders Hogner, Derek Ogg, et al.Journal of Computer-Aided Molecular Design|December 1, 1989
Molecular dynamics simulations of halide glassesJ M ParkerJournal of Computer-Aided Molecular Design|February 17, 2016
Incorporating specificity into optimization: evaluation of SPA using CSAR 2014 and CASF 2013 benchmarksZhiqiang Yan, Jin WangJournal of Computer-Aided Molecular Design|April 20, 2016
Computational study of pH-dependent oligomerization and ligand binding in Alt a 1, a highly allergenic protein with a unique foldMaría Garrido-Arandia, Jorge Bretones, Cristina Gómez-Casado, et al.Journal of Computer-Aided Molecular Design|May 5, 2019
Complex macrocycle exploration: parallel, heuristic, and constraint-based conformer generation using ForceGenAjay N Jain, Ann E Cleves, Qi Gao, et al.Journal of Computer-Aided Molecular Design|May 16, 2019
Predicting skin permeability using the 3D-RISM-KH theory based solvation energy descriptors for a diverse class of compoundsVijaya Kumar Hinge, Dipankar Roy, Andriy KovalenkoJournal of Computer-Aided Molecular Design|June 9, 2018
Touching proteins with virtual bare hands : Visualizing protein-drug complexes and their dynamics in self-made virtual reality using gaming hardwareErick Martins Ratamero, Dom Bellini, Christopher G Dowson, et al.Journal of Computer-Aided Molecular Design|July 5, 2018
Theoretical models to predict the inhibitory effect of ligands of sphingosine kinase 1 using QTAIM calculations and hydrogen bond dynamic propensity analysisMarcela Vettorazzi, Cintia Menéndez, Lucas Gutiérrez, et al.Pageof 265