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Journal of Molecular Graphics & Modelling|October 4, 2019
Polyproline chains destabilize the Alzheimer's amyloid-β protofibrils: A molecular dynamics simulation studyPavan Krishna Kanchi, Ashok Kumar DasmahapatraJournal of Molecular Graphics & Modelling|February 20, 2019
Photo-tunable linear and nonlinear optical response of cyclophanediene-dihydropyrene photoswitchesBibi Saima, Nasir Khan, Yasair S S Al-Faiyz, et al.Journal of Molecular Graphics & Modelling|November 17, 2018
Torsional flexibility of undecorated catechol diether compound as potent NNRTI targeting HIV-1 reverse transcriptaseTuanjai Somboon, Patchreenart Saparpakorn, Supa HannongbuaJournal of Molecular Graphics & Modelling|February 18, 2019
α-methylation and α-fluorination electronic effects on the regioselectivity of carbonyl groups of uracil by H and triel bonds in the interaction of U, T and 5FU with HCl and TrH3 (Tr = B, Al)Aristote Matondo, Renjith Thomas, Philippe Vuka Tsalu, et al.Journal of Molecular Graphics & Modelling|February 15, 2021
A computational study of N2 adsorption on aromatic metal Mg16M;(M=Be, Mg, and Ca) nanoclustersMahmood Reza Dehghan, Sara Ahmadi, Zahrabatoul Mosapour Kotena, et al.Journal of Molecular Graphics & Modelling|February 15, 2021
A review of quantum chemical studies of Frustrated Lewis PairsGitanjali Sharma, Paul D Newman, James A PlattsJournal of Molecular Graphics & Modelling|February 8, 2021
The chemical reactivity and QSPR of organic compounds applied to dye-sensitized solar cells using DFTLuis A Zárate Hernández, Rosa L Camacho-Mendoza, Simplicio González-Montiel, et al.Journal of Molecular Graphics & Modelling|February 5, 2021
Molecular level insights into the inhibition of gene expression by thiamine pyrophosphate (TPP) analogs for TPP riboswitch: A well-tempered metadynamics simulations studyPadmaja D Wakchaure, Bishwajit GangulyJournal of Molecular Graphics & Modelling|March 1, 2021
Pinpointing the potential hits for hindering interaction of SARS-CoV-2 S-protein with ACE2 from the pool of antiviral phytochemicals utilizing molecular docking and molecular dynamics (MD) simulationsChirag N Patel, Dweipayan Goswami, Dharmesh G Jaiswal, et al.Journal of Molecular Graphics & Modelling|March 1, 2021
Investigation of Cyc1 protein structure stability after H53I mutation using computational approaches to improve redox potentialMahnaz Shojapour, Faezeh Fatemi, Somayeh Farahmand, et al.Pageof 401