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Journal of Molecular Modeling|February 14, 2014
Structural flexibility of 4,4'-methylene diphenyl diisocyanate (4,4'-MDI): evidence from first principles calculationsPawel Rodziewicz, Jakub GoclonJournal of Molecular Modeling|February 5, 2014
Conformational and coalescence behavior of trialkylphosphates in vacuum, water and dodecaneA S Suneesh, G V S Ashok Kumar, K Gururaj, et al.Journal of Molecular Modeling|October 13, 2009
Computational (DFT and TD DFT) study of the electron structure of the tautomers/conformers of uridine and deoxyuridine and the processes of intramolecular proton transfersVassil B DelchevJournal of Molecular Modeling|February 15, 2014
Computational quest for spherical C12B68 fullerenes with "magic" π-electrons and quasi-planar tetra-coordinated carbonFengyu Li, De-en Jiang, Zhongfang ChenJournal of Molecular Modeling|February 15, 2014
Quantum photonic base states: concept and molecular modeling. Managing chemical process descriptions beyond semi-classic schemesO TapiaJournal of Molecular Modeling|February 15, 2014
Investigation on the mechanism for the binding and drug resistance of wild type and mutations of G86 residue in HIV-1 protease complexed with Darunavir by molecular dynamic simulation and free energy calculationDan Li, Ying Zhang, Run-Ning Zhao, et al.Journal of Molecular Modeling|February 25, 2014
Experimental and theoretical study of the mechanism of hydrolysis of substituted phenyl hexanoates catalysed by globin in the presence of surfactantSelami Ercan, Nevin Arslan, Safak Ozhan Kocakaya, et al.Journal of Molecular Modeling|February 25, 2014
Homology modeling and virtual screening for antagonists of protease from yellow head virusSasimanas Unajak, Orathai Sawatdichaikul, Napat Songtawee, et al.Journal of Molecular Modeling|February 25, 2014
A B3LYP and MP2(full) theoretical investigation on the cooperativity effect between hydrogen-bonding and cation-molecule interactions and thermodynamic property in the 1: 2 (Na⁺: N-(Hydroxymethyl)acetamide) ternary complexGuo-rui Feng, Ting-ye Qi, Wen-jing Shi, et al.Journal of Molecular Modeling|February 20, 2014
Theoretical investigation on the healing mechanism of divacancy defect in CNT growth by C₂H₂ and C₂H₄Bo Xiao, Xue-fang Yu, Yi-hong DingPageof 708