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Journal of Molecular Graphics & Modelling|April 25, 2015
Theoretical investigations into the electronic structures and electron transport properties of fluorine and carbonyl end-functionalized quarterthiophenesQian Li, Yuai Duan, Hong-Ze Gao, et al.Journal of Molecular Graphics & Modelling|July 30, 2016
New insights into the stereochemical requirements of the bradykinin B1 receptor antagonists bindingCecylia S Lupala, Patricia Gomez-Gutierrez, Juan J PerezJournal of Molecular Graphics & Modelling|June 4, 2015
Understanding the molecular mechanism and regioselectivity in the synthesis of celecoxib via a domino reaction: A DFT studySaeedreza EmamianJournal of Molecular Graphics & Modelling|February 9, 2025
Fosamprenavir and Tirofiban to combat COPD and cancer: A drug repurposing strategy integrating virtual screening, MD simulation, and DFT studiesJigme Sangay Dorjay Tamang, Suvankar Banerjee, Balaram Ghosh, et al.Journal of Molecular Graphics & Modelling|February 6, 2025
Structural characterization of Aurora kinase B modulation by Epigallocatechin gallate: Insights from docking and dynamics simulationsPrashanth S Javali, Kavitha ThirumuruganJournal of Molecular Graphics & Modelling|February 27, 2025
Drug likeliness, pharmacokinetics profiling and efficacy of Polyscias fulva bioactive compounds in the management of uterine fibroids; An integrative in silico and in vivo approachKenedy Kiyimba, Lincoln Munyendo, Samuel Baker Obakiro, et al.Journal of Molecular Graphics & Modelling|February 7, 2025
Exploring vacancy defects in s-I clathrate hydratesF Mine Balcı, Nevin Uras-AytemizJournal of Molecular Graphics & Modelling|February 17, 2025
Computational study of interaction of calixarene with ebola virus structural proteins and its potential therapeutic implicationsQazi Mohammad Sajid Jamal, Mohammad Azam Ansari, Ali H Alharbi, et al.Journal of Molecular Graphics & Modelling|January 29, 2025
O-H/N-H bond dissociation energies in 1,4-hydroquinone, 4-hydroxydiphenylamine, N,N'-diphenyl-1,4-phenylenediamine, and their phenoxyl and aminyl radicalsSergey L Khursan, Mikhail Yu Ovchinnikov, Vladimir T VarlamovJournal of Molecular Graphics & Modelling|January 12, 2025
Molecular dynamics simulations to decipher the hotspots at the allosteric site of human 5-lipoxygenaseSahanawaz Parvez, Kallepalli Sarala Bhavani, Chandaluri Chanchayya Gupta, et al.Pageof 400