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Journal of Molecular Modeling|January 9, 2013
Computational study and peptide inhibitors design for the CDK9 - cyclin T1 complexJelena Randjelović, Slavica Erić, Vladimir SavićJournal of Molecular Modeling|December 15, 2012
Conformational analysis of flephedrone using quantum mechanical modelsWojciech Kolodziejczyk, Jerzy Jodkowski, Tiffani M Holmes, et al.Journal of Molecular Modeling|December 19, 2012
Computational study on C-H...π interactions of acetylene with benzene, 1,3,5-trifluorobenzene and coroneneTandabany C Dinadayalane, Guvanchmyrat Paytakov, Jerzy LeszczynskiJournal of Molecular Modeling|December 11, 2012
A theoretical investigation of the characteristics of hydrogen/halogen bonding interactions in dibromo-nitroanilineMehdi D EsrafiliJournal of Molecular Modeling|December 11, 2012
Simple and accurate correlation of experimental redox potentials and DFT-calculated HOMO/LUMO energies of polycyclic aromatic hydrocarbonsDalvin D Méndez-Hernández, Pilarisetty Tarakeshwar, Devens Gust, et al.Journal of Molecular Modeling|December 11, 2012
Molecular vibrational spectroscopy characterization of epoxy graphene oxide from density functional calculationsBo Liu, Hongjuan Sun, Tongjiang Peng, et al.Journal of Molecular Modeling|December 12, 2012
In vitro inhibitory profile of NDGA against AChE and its in silico structural modifications based on ADME profileChandran Remya, Kalarickal Vijayan Dileep, Ignatius Tintu, et al.Journal of Molecular Modeling|December 12, 2012
Conformational analysis of lignin models: a chemometric approachEduardo W Castilho-Almeida, Wagner B De Almeida, Hélio F Dos SantosJournal of Molecular Modeling|January 1, 2013
Theoretical studies on densities, stability and detonation properties of 2D polymeric complexes Cu(DAT)₂Cl₂ and its new analogues Zn(DAT)₂Cl₂Yuanjie Shu, Huarong Li, Shijie Gao, et al.Journal of Molecular Modeling|January 12, 2013
Theoretical investigation on switchable second-order nonlinear optical (NLO) properties of novel cyclopentadienylcobalt linear [4]phenylene complexesWen-Yong Wang, Xiao-Feng Du, Na-Na Ma, et al.Pageof 695