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Journal of Molecular Modeling|May 4, 2011
Quantum chemical investigation of the thermal pyrolysis reactions of the carboxylic group in a brown coal modelShengyu Liu, Zhiqiang Zhang, Huifang WangJournal of Molecular Modeling|March 3, 2011
Application of a SCC-DFTB QM/MM approach to the investigation of the catalytic mechanism of fatty acid amide hydrolaseLuigi Capoferri, Marco Mor, Jitnapa Sirirak, et al.Journal of Molecular Modeling|March 3, 2011
Exploration of the binding mode of α/β-type small acid soluble proteins (SASPs) with DNAYan Ge, Jiayan Wu, Jingfa Xiao, et al.Journal of Molecular Modeling|March 3, 2011
Formation of the Vilsmeier-Haack complex: the performance of different levels of theoryGül Altınbaş Ozpınar, Dieter E Kaufmann, Timothy ClarkJournal of Molecular Modeling|August 12, 2011
Novel insights into the structural requirements for the design of selective and specific aldose reductase inhibitorsHirdesh Kumar, Anup Shah, M Elizabeth SobhiaJournal of Molecular Modeling|August 10, 2011
3D-QSAR based pharmacophore modeling and virtual screening for identification of novel pteridine reductase inhibitorsDivya Dube, Vinita Periwal, Mukesh Kumar, et al.Journal of Molecular Modeling|July 16, 2011
The impact of Trichoderma reesei Cel7A carbohydrate binding domain mutations on its binding to a cellulose surface: a molecular dynamics free energy studyTong Li, Shihai Yan, Lishan YaoJournal of Molecular Modeling|July 16, 2011
A quantum-chemical study of the binding ability of βXaaHisGlyHis towards copper(II) ionZaneta Czyżnikowska, Justyna BrasuńJournal of Molecular Modeling|June 30, 2011
Mechanism of intermolecular hydroacylation of vinylsilanes catalyzed by a rhodium(I) olefin complex: a DFT studyQingxi Meng, Wei Shen, Ming LiJournal of Molecular Modeling|March 4, 2011
Adsorption and spin state properties of Cr, Ni, Mo, and Pt deposited on Li⁺ and Na⁺ monovalent cation impurities of MgO (001) surface: DFT calculationsAhmad S Shalabi, Mervat M Assem, Kamal A SolimanPageof 699