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Journal of Computational Chemistry|April 25, 2024
A mountaineering strategy to excited states: Accurate vertical transition energies and benchmarks for substituted benzenesPierre-François Loos, Denis JacqueminJournal of Computational Chemistry|April 25, 2024
Do electrostatic interactions make a difference in physics-based AutoDock4 scoring function?Arslan R Shaimardanov, Dmitry A Shulga, Vladimir A PalyulinJournal of Computational Chemistry|May 4, 2024
MzDOCK: A free ready-to-use GUI-based pipeline for molecular docking simulationsMuzammil Kabier, Nicola Gambacorta, Daniela Trisciuzzi, et al.Journal of Computational Chemistry|April 22, 2024
Accurate prediction of dynamic protein-ligand binding using P-score rankingPeter E G F Ibrahim, Fabio Zuccotto, Ulrich Zachariae, et al.Journal of Computational Chemistry|January 4, 2024
Machine learning-assisted search for novel coagulants: When machine learning can be efficient even if data availability is lowAndrij Rovenchak, Maksym DruchokJournal of Computational Chemistry|December 19, 2023
Four-dimensional imaging for cryo-electron microscopy experiments using molecular simulations and manifold learningTakashi YoshidomeJournal of Computational Chemistry|December 21, 2023
Predicting the catalytic activities of transition metal (Cr, Fe, Co, Ni) complexes towards ethylene polymerization by machine learningMd Mostakim Meraz, Wenhong Yang, Weisheng Yang, et al.Journal of Computational Chemistry|December 21, 2023
Coupling finite and boundary element methods to solve the Poisson-Boltzmann equation for electrostatics in molecular solvationMichał Bosy, Matthew W Scroggs, Timo Betcke, et al.Journal of Computational Chemistry|December 28, 2023
Adaptive lambda schemes for efficient relative binding free energy calculationJin Zeng, Yue QianJournal of Computational Chemistry|December 30, 2023
Enhancement of energy decomposition analysis in fragment molecular orbital calculationsSota Matsuoka, Kota Sakakura, Yoshinobu Akinaga, et al.Pageof 595