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Journal of Biomolecular Structure & Dynamics|August 21, 2020
Three new acrylic acid derivatives from Achillea mellifolium as potential thymidine phosphorylase inhibitor: molecular docking and MD simulation studiesSadia Naz, Umar Farooq, Hongwu Ma, et al.Journal of Biomolecular Structure & Dynamics|August 22, 2020
In-silico virtual screening for identification of potent inhibitor for L2-β-lactamase from Stenotrophomonas maltophilia through molecular docking, molecular dynamics analysis studyRidhi Sharma, Dhananjay Jade, Surender Mohan, et al.Journal of Biomolecular Structure & Dynamics|August 22, 2020
On the origin of matrix mechanism in protocells and key problems of molecular biologyEduard Y Kostetsky, Vladimir N UverskyJournal of Biomolecular Structure & Dynamics|July 7, 2020
Possibility of HIV-1 protease inhibitors-clinical trial drugs as repurposed drugs for SARS-CoV-2 main protease: a molecular docking, molecular dynamics and binding free energy simulation studyIruthayaraj Ancy, Mugudeeswaran Sivanandam, Poomani KumaradhasJournal of Biomolecular Structure & Dynamics|July 7, 2020
Screening of phytochemical compounds of Tinospora cordifolia for their inhibitory activity on SARS-CoV-2: an in silico studyS Krupanidhi, K Abraham Peele, T C Venkateswarulu, et al.Journal of Biomolecular Structure & Dynamics|April 26, 2021
Combined use of the hepatitis C drugs and amentoflavone could interfere with binding of the spike glycoprotein of SARS-CoV-2 to ACE2: the results of a molecular simulation studyKateryna V Miroshnychenko, Anna V ShestopalovaJournal of Biomolecular Structure & Dynamics|April 7, 2023
A computational investigation of galactopyranoside esters as antimicrobial agents through antiviral, molecular docking, molecular dynamics, pharmacokinetics, and bioactivity predictionMohammed A Hosen, Youness El Bakri, Hafiz Muzzammel Rehman, et al.Journal of Biomolecular Structure & Dynamics|April 6, 2023
New azole-derived hemiaminal ethers as promising acetylcholinesterase inhibitors: synthesis, X-ray structures, in vitro and in silico studiesMuhammad Nisar, Humaira Yasmeen Gondal, Zain Maqsood Cheema, et al.Journal of Biomolecular Structure & Dynamics|April 6, 2023
Machine-learning technique, QSAR and molecular dynamics for hERG-drug interactionsNilima Rani Das, Tripti Sharma, Andrey A Toropov, et al.Journal of Biomolecular Structure & Dynamics|April 6, 2023
Identifying potential neuroprotective polyphenols targeting endoplasmic reticulum stress through an in silico approachPooja Singh, Ashish Kanhed, Gopal Lal Khatik, et al.Pageof 931