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Journal of Molecular Graphics & Modelling|April 1, 2017
Designing new surfactant peptides for binding to carbon nanotubes via computational approachesAlireza Mansouri, Karim MahnamJournal of Molecular Graphics & Modelling|December 18, 2021
First principles study on electronic properties and oxygen evolution mechanism of 2D bimetallic N-doped grapheneGuoyu Hou, Yubao Song, Xinxia Ma, et al.Journal of Molecular Graphics & Modelling|November 26, 2021
Computational study of the interaction of heavy metal ions, Cd(II), Hg(II), and Pb(II) on lignin matricesThifany Justo Santos, Juliana Paggiaro, Helhe Daiany Cabral Silva Pimentel, et al.Journal of Molecular Graphics & Modelling|November 26, 2021
Molecular dynamics simulations reveal the plausible agonism/antagonism mechanism by steroids on androgen receptor mutationsAbdulkadir Kocak, Muslum YildizJournal of Molecular Graphics & Modelling|November 12, 2021
The binding of apo and glucose-bound human serum albumins to a free graphene sheet in aqueous environment: Simulation studiesSirin Sittiwanichai, Deanpen Japrung, Prapasiri PongprayoonJournal of Molecular Graphics & Modelling|November 12, 2021
Hydration modulates oxygen channel residues for oxygenation of cysteine dioxygenase: Perspectives from molecular dynamics simulationsMuhammad Tariq, Pemra Ozbek, Syed Tarique MoinJournal of Molecular Graphics & Modelling|December 5, 2021
Conformational exploration of RbgA using molecular dynamics: Possible implications in ribosome maturation and GTPase activity in different nucleotide bound statesN Upendra, S KrishnaveniJournal of Molecular Graphics & Modelling|September 4, 2019
Theoretical studies on the bond strength and electron density characteristics in multiple hydrogen bonded arraysFangfang Zhou, Jinshu Wang, Yuping Zhang, et al.Journal of Molecular Graphics & Modelling|August 20, 2019
Exploring the different environments effect of piperine via combined crystallographic, QM/MM and molecular dynamics simulation studyKandasamy Saravanan, Magudeeswaran Sivanandam, Govindasamy Hunday, et al.Journal of Molecular Graphics & Modelling|August 24, 2019
Modelling the adsorption of natural organic matter on Ag (111) surface: Insights from dispersion corrected density functional theory calculationsN N Nyangiwe, C N M OumaPageof 400