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Journal of Molecular Graphics & Modelling|April 17, 2012
Development of docking-based 3D-QSAR models for PPARgamma full agonistsLaura Guasch, Esther Sala, Cristina Valls, et al.Journal of Molecular Graphics & Modelling|April 17, 2012
Engineered enzyme interactions with polycyclic aromatic hydrocarbons: a theoretical approachVito Librando, Matteo PappalardoJournal of Molecular Graphics & Modelling|May 25, 2012
Calculating the Na⁺ translocating V-ATPase catalytic site affinity for substrate binding by homology modeled NtpA monomer using molecular dynamics/free energy calculationZahed Muhammed, Satoshi Arai, Shinya Saijo, et al.Journal of Molecular Graphics & Modelling|December 3, 2013
P1 and P1' para-fluoro phenyl groups show enhanced binding and favorable predicted pharmacological properties: structure-based virtual screening of extended lopinavir analogs against multi-drug resistant HIV-1 proteaseRavikiran S Yedidi, Zhigang Liu, Iulia A Kovari, et al.Journal of Molecular Graphics & Modelling|November 13, 2013
Insight into the interaction between DNA bases and defective graphenes: covalent or non-covalentZhenfeng Xu, Biswa Ranjan Meher, Darnashley Eustache, et al.Journal of Molecular Graphics & Modelling|December 10, 2013
Evaluation of reduced point charge models of proteins through Molecular Dynamics simulations: application to the Vps27 UIM-1-Ubiquitin complexLaurence Leherte, Daniel P VercauterenJournal of Molecular Graphics & Modelling|October 8, 2013
Binding of modulators to mouse and human multidrug resistance P-glycoprotein. A computational studyGabriel E Jara, D Mariano A Vera, Adriana B PieriniJournal of Molecular Graphics & Modelling|August 28, 2016
The molecular shape and the field similarities as criteria to interpret SAR studies for fragment-based design of platinum(IV) anticancer agents. Correlation of physicochemical properties with cytotoxicityJulia Lorenzo, Ángel M MontañaJournal of Molecular Graphics & Modelling|August 26, 2016
Adsorption of poly(ethylene succinate) chain onto graphene nanosheets: A molecular simulationPayam Kelich, Ahmad AsadinezhadJournal of Molecular Graphics & Modelling|December 29, 2009
Excited-state properties from ground-state DFT descriptors: A QSPR approach for dyesGuillaume Fayet, Denis Jacquemin, Valérie Wathelet, et al.Pageof 408