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Journal of Computer-Aided Molecular Design|February 19, 2025
Discovering promising drug candidates for Parkinson's disease: integrating miRNA and DEG analysis with molecular dynamics and MMPBSABisma Ishtiaq, Rehan Zafar Paracha, Maryum Nisar, et al.Journal of Computer-Aided Molecular Design|October 29, 2024
Computational Identification and Illustrative Standard for Representation of Unimolecular G-Quadruplex Secondary Structures (CIIS-GQ)Tugay Direk, Osman DolucaJournal of Computer-Aided Molecular Design|November 4, 2025
Elucidating ligand recognition of reductive dehalogenases: the role of hydrophobic active site in organohalogen bindingYi Ren, Mike ManefieldJournal of Computer-Aided Molecular Design|October 4, 2025
Developing a predictive QSAR model for FGFR-1 inhibitors: integrating computational and experimental validationSandip D Nagare, Sharav A Desai, Vipul P Patel, et al.Journal of Computer-Aided Molecular Design|September 30, 2025
Molecular dynamics modeling and spectroscopic property prediction of V-type nerve agents for safe handlingKoufou Antonios, Chalaris MichailJournal of Computer-Aided Molecular Design|October 5, 2020
Covalent inhibitor reactivity prediction by the electrophilicity index-in and out of scopeMarkus R Hermann, Alexander Pautsch, Marc A Grundl, et al.Journal of Computer-Aided Molecular Design|January 4, 2020
Software to obtain spatially localized functions from different radial functionsJesús Sánchez-Márquez, Victor García, David Zorrilla, et al.Journal of Computer-Aided Molecular Design|December 9, 2022
A combined ligand and target-based virtual screening strategy to repurpose drugs as putrescine uptake inhibitors with trypanocidal activityManuel A Llanos, Lucas N Alberca, María D Ruiz, et al.Journal of Computer-Aided Molecular Design|January 28, 2020
The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculationsAndrea Rizzi, Travis Jensen, David R Slochower, et al.Journal of Computer-Aided Molecular Design|October 27, 2020
The critical role of QM/MM X-ray refinement and accurate tautomer/protomer determination in structure-based drug designOleg Y Borbulevych, Roger I Martin, Lance M WesterhoffPageof 263