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Journal of Molecular Graphics & Modelling|May 14, 2016
Discerning the catalytic mechanism of Staphylococcus aureus sortase A with QM/MM free energy calculationsPooja Shrestha, Jeff WereszczynskiJournal of Molecular Graphics & Modelling|February 8, 2016
Cationic P⋯N interaction in XH3P(+)⋯NCY complexes (X=H, F, CN, NH2, OH; Y=H, Li, F, Cl) and its cooperativity with hydrogen/lithium/halogen bondMehdi D Esrafili, Soheila AsadollahiJournal of Molecular Graphics & Modelling|February 8, 2016
RADMAP: Simple probes for rapid assessment of complex reactivity: A method and case studies on the reaction of hydrogen atoms with unsaturated organic moleculesAndrew K Long, Jason A Fawcett, Jason A C Clyburne, et al.Journal of Molecular Graphics & Modelling|June 4, 2016
A theoretical study of π-stacking interactions in C-substituted tetrazolesAbdolkarim Farrokhzadeh, Ali Reza Modarresi-Alam, Farideh Badichi Akher, et al.Journal of Molecular Graphics & Modelling|April 5, 2016
DFT study of the chlorine promotion effect on the ethylene adsorption over iron clustersFarideh Pahlavan, Ali H PakiariJournal of Molecular Graphics & Modelling|April 11, 2016
Investigating the importance of Delaunay-based definition of atomic interactions in scoring of protein-protein docking resultsRahim Jafari, Mehdi Sadeghi, Mehdi MirzaieJournal of Molecular Graphics & Modelling|November 4, 2017
In silico design of knowledge-based Plasmodium falciparum epitope ensemble vaccinesShymaa Abdullah Damfo, Pedro Reche, Derek Gatherer, et al.Journal of Molecular Graphics & Modelling|November 4, 2017
Density functional theory study of defective silicenes as anode materials for lithium ion batteriesMohammad Jafar Momeni, Chandra Chowdhury, Morteza Mousavi-KhoshdelJournal of Molecular Graphics & Modelling|October 11, 2017
Intermolecular interaction in nucleobases and dimethyl sulfoxide/water molecules: A DFT, NBO, AIM and NCI analysisNatarajan Sathiyamoorthy Venkataramanan, Ambigapathy Suvitha, Yoshiyuki KawazoeJournal of Molecular Graphics & Modelling|July 18, 2015
Adaptive GPU-accelerated force calculation for interactive rigid molecular docking using hapticsGeorgios Iakovou, Steven Hayward, Stephen D LaycockPageof 400