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Journal of Computer-Aided Molecular Design|March 1, 2014
Prediction of hydration free energies for the SAMPL4 data set with the AMOEBA polarizable force fieldFrancesco Manzoni, Pär SöderhjelmJournal of Computer-Aided Molecular Design|February 22, 2014
Prediction of hydration free energies for the SAMPL4 diverse set of compounds using molecular dynamics simulations with the OPLS-AA force fieldOliver Beckstein, Anaïs Fourrier, Bogdan I IorgaJournal of Computer-Aided Molecular Design|March 11, 2014
The use of docking-based comparative intermolecular contacts analysis to identify optimal docking conditions within glucokinase and to discover of new GK activatorsMutasem O Taha, Maha Habash, Mohammad A KhanfarJournal of Computer-Aided Molecular Design|March 6, 2014
Blind prediction of HIV integrase binding from the SAMPL4 challengeDavid L Mobley, Shuai Liu, Nathan M Lim, et al.Journal of Computer-Aided Molecular Design|March 28, 2008
Computational prediction of ion permeation characteristics in the glycine receptor modified by photo-sensitive compoundsMary Hongying Cheng, Rob D Coalson, Michael Cascio, et al.Journal of Computer-Aided Molecular Design|April 4, 2008
Investigation of structures and properties of cyclic peptide nanotubes by experiment and molecular dynamicsJingchuan Zhu, Jie Cheng, Zhouxiong Liao, et al.Journal of Computer-Aided Molecular Design|April 3, 2017
Proteus: a random forest classifier to predict disorder-to-order transitioning binding regions in intrinsically disordered proteinsSankar Basu, Fredrik Söderquist, Björn WallnerJournal of Computer-Aided Molecular Design|April 5, 2017
QSAR modeling and chemical space analysis of antimalarial compoundsPavel Sidorov, Birgit Viira, Elisabeth Davioud-Charvet, et al.Journal of Computer-Aided Molecular Design|March 7, 2019
Significantly different effects of tetrahydroberberrubine enantiomers on dopamine D1/D2 receptors revealed by experimental study and integrated in silico simulationHaixia Ge, Yuemin Bian, Xibing He, et al.Journal of Computer-Aided Molecular Design|July 18, 2019
Rational Design, synthesis and biological evaluation of novel triazole derivatives as potent and selective PRMT5 inhibitors with antitumor activityKongkai Zhu, Jingwei Shao, Hongrui Tao, et al.Pageof 264