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Journal of Molecular Graphics & Modelling|May 8, 2016
Computational docking, molecular dynamics simulation and subsite structure analysis of a maltogenic amylase from Bacillus lehensis G1 provide insights into substrate and product specificityNor Hasmaliana Abdul Manas, Farah Diba Abu Bakar, Rosli Md IlliasJournal of Molecular Graphics & Modelling|May 9, 2016
DFT study of zigzag (n, 0) single-walled carbon nanotubes: (13)C NMR chemical shiftsTeobald Kupka, Michal Stachów, Leszek Stobiński, et al.Journal of Molecular Graphics & Modelling|May 1, 2016
Tuning of the stability and energy levels of singlet exciton fission relevant excited states of pentacenes by site-specific substitutionLi Shen, Yuhan Chen, Xiyou Li, et al.Journal of Molecular Graphics & Modelling|December 10, 2015
An in-silico approach aimed to clarify the role of Y181C and K103N HIV-1 reverse transcriptase mutations versus Indole Aryl SulphonesAlberto Massarotti, Antonio ColucciaJournal of Molecular Graphics & Modelling|October 21, 2017
Simplified AutoDock force field for hydrated binding sitesMarek WojciechowskiJournal of Molecular Graphics & Modelling|October 21, 2017
Computational study to understand the energy transfer pathways within amicyaninRamachandran GnanasekaranJournal of Molecular Graphics & Modelling|October 22, 2017
An effective HIV-1 integrase inhibitor screening platform: Rationality validation of drug screening, conformational mobility and molecular recognition analysis for PFV integrase complex with viral DNAWenyi Du, Ke Zuo, Xin Sun, et al.Journal of Molecular Graphics & Modelling|October 23, 2017
New generation of docking programs: Supercomputer validation of force fields and quantum-chemical methods for dockingAlexey V Sulimov, Danil C Kutov, Ekaterina V Katkova, et al.Journal of Molecular Graphics & Modelling|October 24, 2017
Visualizing spatially decomposed intermolecular correlations in the infrared spectra of aprotic liquidsMaciej ŚmiechowskiJournal of Molecular Graphics & Modelling|July 20, 2022
Adsorption and diffusion of the H2/CO2/CO/MeOH/EtOH mixture into the ZIF-7 using molecular simulationZahra Keyvanloo, Ali Nakhaei Pour, Fateme MoosaviPageof 401