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Journal of Molecular Modeling|October 3, 2013
DFT model cluster studies of O₂ adsorption on hydrogenated titania sub-nanoparticlesAlexey S Andreev, Vyacheslav N Kuznetsov, Yuri V ChizhovJournal of Molecular Modeling|July 19, 2013
Modeling and molecular dynamics of the intrinsically disordered e7 proteins from high- and low-risk types of human papillomavirusNilson Nicolau, Silvana GiuliattiJournal of Molecular Modeling|July 9, 2013
Variations of the tautomeric preferences and π-electron delocalization for the neutral and redox forms of purine when proceeding from the gas phase (DFT) to water (PCM)Ewa D Raczyńska, Beata KamińskaJournal of Molecular Modeling|July 11, 2013
High temperature unfolding of a truncated hemoglobin by molecular dynamics simulationRavi Datta Sharma, Rajnee Kanwal, Andrew M Lynn, et al.Journal of Molecular Modeling|January 11, 2012
Planar π-aromatic C3h B6H(3)(+) and π-antiaromatic C2h B8H2: boron hydride analogues of D3h C3H(3)(+) and D2h C4H4Da-Zhi Li, Hai-Gang Lu, Si-Dian LiJournal of Molecular Modeling|January 7, 2012
Dynamical probing of allosteric control in nuclear receptorsMark A CunninghamJournal of Molecular Modeling|January 17, 2012
Structural requirements of pyrimidine, thienopyridine and ureido thiophene carboxamide-based inhibitors of the checkpoint kinase 1: QSAR, docking, molecular dynamics analysisFangfang Wang, Zhi Ma, Yan Li, et al.Journal of Molecular Modeling|January 17, 2012
Probing the linear and nonlinear optical properties of nitrogen-substituted carbon nanotubeShi-Ling Sun, Yang-Yang Hu, Hong-Liang Xu, et al.Journal of Molecular Modeling|March 7, 2012
Cooperativity effects in linear formaldehyde oligomers using density functional theory calculationsVinayak Deshmukh, Shyi-Long Lee, Ajay ChaudhariJournal of Molecular Modeling|March 20, 2012
A novel halogen bond and a better-known hydrogen bond cooperation of neonicotinoid and insect nicotinic acetylcholine receptor recognitionHongxia Duan, Weiwei Zhang, Jin Zhao, et al.Pageof 695