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Journal of Molecular Modeling|October 10, 2009
Thrombin allosteric modulation revisited: a molecular dynamics studyHermes Luís Neubauer de Amorim, Paulo Augusto Netz, Jorge Almeida GuimarãesJournal of Molecular Modeling|February 19, 2014
Insights from quantum chemistry into piperazine-based ionic liquids and their behavior with regard to CO₂Virginia Sanz, Rafael Alcalde, Mert Atilhan, et al.Journal of Molecular Modeling|January 20, 2017
Reliable prediction of adsorption isotherms via genetic algorithm molecular simulationL LoftiKatooli, A ShahsavandJournal of Molecular Modeling|February 19, 2017
The influence of Sc doping on structural, electronic and optical properties of Be12O12, Mg12O12 and Ca12O12 nanocages: a DFT studyMasoomeh Omidi, Hamid Reza Shamlouei, Motahareh NoormohammadbeigiJournal of Molecular Modeling|February 19, 2017
Density functional theory study of the mechanism for the formation of glycidyl esters from triglycerideQuanyu Wang, Zhuan Ji, Bo HanJournal of Molecular Modeling|February 11, 2017
When does a functional correctly describe both the structure and the energy of the transition state?Neil Qiang Su, Pascal Pernot, Xin Xu, et al.Journal of Molecular Modeling|February 11, 2017
The "sugar" coarse-grained DNA modelN A Kovaleva, I P Koroleva Kikot, M A Mazo, et al.Journal of Molecular Modeling|March 25, 2019
Structure-based identification of potent VEGFR-2 inhibitors from in vivo metabolites of a herbal ingredientRaju Dash, Md Junaid, Sarmistha Mitra, et al.Journal of Molecular Modeling|April 7, 2019
De novo design of anticancer peptides by ensemble artificial neural networksFrancesca Grisoni, Claudia S Neuhaus, Miyabi Hishinuma, et al.Journal of Molecular Modeling|March 15, 2019
A first-principles investigation of the influence of polyanionic boron doping on the stability and electrochemical behavior of Na3V2(PO4)3Qiang Wang, Quanyu Wang, Mingying Zhang, et al.Pageof 708