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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.Journal of Computational Chemistry|January 11, 2024
Evaluating quantum entanglement generation in two-dimensional graphene systems through lithium ion interactions: A DFT-based studyLucas de S Silva, Guilherme Colherinhas, Wesley B CardosoJournal of Computational Chemistry|January 12, 2024
Unraveling the effect of aromaticity for the dynamics of excited states of single benzene fluorophoresMichael Filatov, Vladimir Mironov, Elfi KrakaJournal of Computational Chemistry|January 3, 2024
Theoretical investigations of the substituent effect on the opto-electronic properties of the linearly fused napthadithiophene-based moleculesJothi Balakrishnan, Pavithrakumar Muthukumar, David Stephen Arputharaj, et al.Pageof 598