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Journal of Computer-Aided Molecular Design|July 16, 2024
Structural impacts of two disease-linked ADAR1 mutants: a molecular dynamics studyWen-Chieh Huang, Chia-Hung Hsu, Titus V Albu, et al.Journal of Computer-Aided Molecular Design|July 16, 2024
MDFit: automated molecular simulations workflow enables high throughput assessment of ligands-protein dynamicsAlexander C Brueckner, Benjamin Shields, Palani Kirubakaran, et al.Journal of Computer-Aided Molecular Design|January 24, 2024
Identification of a druggable site on GRP78 at the GRP78-SARS-CoV-2 interface and virtual screening of compounds to disrupt that interfaceMaria Lazou, Jonathan R Hutton, Arijit Chakravarty, et al.Journal of Computer-Aided Molecular Design|August 27, 2024
De novo drug design through gradient-based regularized search in information-theoretically controlled latent spaceHyosoon Jang, Sangmin Seo, Sanghyun Park, et al.Journal of Computer-Aided Molecular Design|October 16, 2024
Structure-based pose prediction: Non-cognate docking extended to macrocyclic ligandsAnn E Cleves, Himani Tandon, Ajay N JainJournal of Computer-Aided Molecular Design|August 9, 2024
Development of human lactate dehydrogenase a inhibitors: high-throughput screening, molecular dynamics simulation and enzyme activity assayYuanyuan Shu, Jianda Yue, Yaqi Li, et al.Journal of Computer-Aided Molecular Design|April 29, 2025
Decoding the multifunctional potential of ursolic acid: antioxidant, antiproliferative, molecular dynamics, and biodegradability evaluations of a mangrove-derived terpenoidAnaikutti Parthiban, Veeraragavan Sachithanandam, Perumal Lalitha, et al.Journal of Computer-Aided Molecular Design|April 15, 2025
Exploring the anti-diabetic potential of the Vigna sesquipedalis using in vitro, in vivo and computational modelsHammad Ahmad, Ashraf Ullah Khan, Waqas Alam, et al.Journal of Computer-Aided Molecular Design|May 16, 2024
Correlation of protein binding pocket properties with hits' chemistries used in generation of ultra-large virtual librariesRobert X Song, Marc C Nicklaus, Nadya I TarasovaJournal of Computer-Aided Molecular Design|December 18, 2025
Antitumor evaluation of novel alizarin-based derivatives through biological and computational approachesTamara Todorović, Jovana Muškinja, Željko Žižak, et al.Pageof 264