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Journal of Biomolecular Structure & Dynamics|August 5, 2021
In vitro DNA binding, pBR322 cleavage and molecular docking studies of 1,2-diaminobenzene, dichloro glycyl glycinate tin(IV) and zirconium(IV) complexesWaddhaah M Alasbahy, Manal ShamsiJournal of Biomolecular Structure & Dynamics|February 2, 2023
Exploring staphylococcal superantigens to design a potential multi-epitope vaccine against Staphylococcus aureus: an in-silico reverse vaccinology approachShakilur Rahman, Kasturi Sarkar, Amit Kumar DasJournal of Biomolecular Structure & Dynamics|February 2, 2023
In silico molecular modeling and simulations of black tea theaflavins revealed theaflavin-3'-gallate as putative liver X receptor-beta agonistTemidayo O Adigun, Ammar U Danazumi, Haruna I Umar, et al.Journal of Biomolecular Structure & Dynamics|February 3, 2023
Analogue and structure based approaches for modelling HIV-1 integrase inhibitorsAnurag Upadhyaya, Bhavana Panthi, Shubham Verma, et al.Journal of Biomolecular Structure & Dynamics|February 8, 2023
Multi-target molecular dynamic simulations reveal glutathione-S-transferase as the most favorable drug target of knipholone in Plasmodium falciparumMalita Sarma, Mohnad Abdalla, James H Zothantluanga, et al.Journal of Biomolecular Structure & Dynamics|February 8, 2023
In silico analysis of substitution mutations in the β-globin gene in Turkish population of β-thalassemiaSima Alkilani, Tuba SevimogluJournal of Biomolecular Structure & Dynamics|February 16, 2023
Synthesis, X-ray crystal structure, Hirshfeld surface analysis and computational investigation into the potential inhibitory action of novel 6-(p-tolyl)-2-((p-tolyl)thio)methyl-7H-[1.2.4]triazolo[5,1-b][1,3,4]thiadiazine inhibits the main protease of COVID-19Shaaban K Mohamed, El Hassane Anouar, Sajjad Ahmad, et al.Journal of Biomolecular Structure & Dynamics|March 8, 2023
Molecular modelling and biological evaluation of phyto-molecules as potential activators of gluconolactone oxidase (GULO)Sneha Sivadas, Amaresh Kumar Mohanty, Saranga Rajesh, et al.Journal of Biomolecular Structure & Dynamics|May 20, 1999
QM/MM study of the active site of free papain and of the NMA-papain complexW G Han, E Tajkhorshid, S SuhaiJournal of Biomolecular Structure & Dynamics|May 20, 1999
Folding of alpha(r)beta and epsilonbeta reverse turns; a nanosecond molecular dynamics simulation of the hexapeptide MSALNT and the octapeptide NMSALNTL in waterH Santa, M Peräkylä, R LaatikainenPageof 930