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Journal of Computer-Aided Molecular Design|July 23, 2025
Molecular dynamics simulations reveal mechanistic insights into aptamer-induced structural rearrangements in viral capsid proteinsChen Fei Low, Norazli Ghadin, Muhamad Arif Mohamad JamaliJournal of Computer-Aided Molecular Design|June 23, 2025
An in-vitro and in-silico approaches in exploring the molecular contact of COVID-19 antiviral drug molnupiravir with human serum albumin: effect of binding on protein structureMekala Prabhavathi, Bijaya Ketan Sahoo, Anna Tanuja Safala Bodapati, et al.Journal of Computer-Aided Molecular Design|June 27, 2025
Elucidating the binding mechanism of 1,4-bis[(3-Piperidino)propanamido]anthracen-9,10-dione (1,4-BPAQ) to human telomeric G-quadruplexes: a multi-technique approach including spectroscopic, calorimetric and molecular docking insightsPriya Kumari, Kumud Pandav, Anuradha Panwar, et al.Journal of Computer-Aided Molecular Design|July 13, 2025
CoBdock-2: enhancing blind docking performance through hybrid feature selection combining ensemble and multimodel feature selection approachesSadettin Y UgurluJournal of Computer-Aided Molecular Design|June 29, 2025
Protein-ligand co-design: a case for improving binding affinity between type II NADH:quinone oxidoreductase and quinonesVladimir Porokhin, Anne M Brown, Soha HassounJournal of Computer-Aided Molecular Design|December 13, 2025
Molecular simulations of paclitaxel binding to mutant β-tubulin: insights into chemotherapy resistancePaola Vottero, Martina Centroni, Ebenezea Gitari, et al.Journal of Computer-Aided Molecular Design|February 12, 2026
Xanthine oxidase inhibitory potential of flavonoids from Pistacia integerrima: insights from molecular docking, MD simulations, SwissADME ADMET analysis and StopTox toxicity profile evaluationAbdur Rauf, Muhammad Umer Khan, Maha Munir, et al.Journal of Computer-Aided Molecular Design|December 18, 2025
Computational study on QSAR modeling, molecular docking, and ADMET profiling of pyrazole-modified catalpol derivatives as prospective dual inhibitors of VEGFR-2/BRAF V600EVivek Dutta Singh, Sumanta Pal, Soumen Kumar Pati, et al.Journal of Computer-Aided Molecular Design|December 2, 2025
MetAP DB and Metal-FP: a database and fingerprint framework for advancing metal-based drug discoveryEdgar López-López, José L Medina-FrancoJournal of Computer-Aided Molecular Design|December 2, 2025
DeepTargetClass: a web-based platform for predicting protein target classes of small moleculesMebarka Ouassaf, Bader Y AlhatlaniPageof 263