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Journal of Molecular Modeling|July 19, 2018
A coarse-grained approach to studying the interactions of the antimicrobial peptides aurein 1.2 and maculatin 1.1 with POPG/POPE lipid mixturesG E Balatti, M F Martini, M PickholzJournal of Molecular Modeling|July 21, 2018
The electrostatic embedding contribution to DFT calculations of ligand-amino acid residues interactionTamires C da Silva Ribeiro, Marcelo L Lyra, Vinícius ManzoniJournal of Molecular Modeling|July 21, 2018
Information equilibria, subsystem entanglement, and dynamics of the overall entropic descriptors of molecular electronic structureRoman F NalewajskiJournal of Molecular Modeling|August 4, 2018
Indices to evaluate the reliability of coarse-grained representations of mixed inter/intramolecular vibrationsMakoto Isogai, Hirohiko HoujouJournal of Molecular Modeling|August 9, 2018
Computational design of new protein kinase 2 inhibitors for the treatment of inflammatory diseases using QSAR, pharmacophore-structure-based virtual screening, and molecular dynamicsJosiane V Cruz, Rodolfo B Serafim, Gabriel M da Silva, et al.Journal of Molecular Modeling|July 16, 2018
Nonlinear optical properties of aluminum nitride nanotubes doped by excess electron: a first principle studyTang-Mi Yuan, Shao-Li Liu, Zhen-Bo Liu, et al.Journal of Molecular Modeling|July 16, 2018
The neural γ2α1β2α1β2 gamma amino butyric acid ion channel receptor: structural analysis of the effects of the ivermectin molecule and disulfide bridgesMeral Ayan, Sebnem EssizJournal of Molecular Modeling|May 28, 2017
Development of an AMBER-compatible transferable force field for poly(ethylene glycol) ethers (glymes)Nathalia S V Barbosa, Yong Zhang, Eduardo R A Lima, et al.Journal of Molecular Modeling|May 17, 2017
Functional annotation of a novel toxin-antitoxin system Xn-RelT of Xenorhabdus nematophila; a combined in silico and in vitro approachLalit Kumar Gautam, Mohit Yadav, Jitendra Singh RathoreJournal of Molecular Modeling|May 22, 2017
Microsolvation effects on the reactivity of oxy-nucleophiles: the case of gas-phase SN2 reactions of YO-(CH3OH) n=1,2 towards CH3ClLiu Yun-Yun, Qiu Fang-Zhou, Zhu Jun, et al.Pageof 699