Showing results (21-30 of 37) with videos related to
Sort By:
Pageof 4
Proceedings of the National Academy of Sciences of the United States of America|June 8, 2012
Water at hydrophobic interfaces delays proton surface-to-bulk transfer and provides a pathway for lateral proton diffusionChao Zhang, Denis G Knyazev, Yana A Vereshaga, et al.Journal of Chemical Theory and Computation|September 10, 2019
Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiCViacheslav Bolnykh, Jógvan Magnus Haugaard Olsen, Simone Meloni, et al.Biomedicines|May 25, 2017
Designing the Sniper: Improving Targeted Human Cytolytic Fusion Proteins for Anti-Cancer Therapy via Molecular SimulationAnna Bochicchio, Sandra Jordaan, Valeria Losasso, et al.Journal of Chemical Theory and Computation|April 19, 2019
MiMiC: A Novel Framework for Multiscale Modeling in Computational ChemistryJógvan Magnus Haugaard Olsen, Viacheslav Bolnykh, Simone Meloni, et al.Journal of Chemical Theory and Computation|December 14, 2021
Wavefunction-Based Electrostatic-Embedding QM/MM Using CFOUR through MiMiCTill Kirsch, Jógvan Magnus Haugaard Olsen, Viacheslav Bolnykh, et al.The Journal of Physical Chemistry. B|December 28, 2020
Machine Learning of Allosteric Effects: The Analysis of Ligand-Induced Dynamics to Predict Functional Effects in TRAP1Mariarosaria Ferraro, Elisabetta Moroni, Emiliano Ippoliti, et al.Journal of Chemical Information and Modeling|February 20, 2026
MiMiCPy-FM: A User-Friendly Force Matching Tool for Extending the Time Scale of QM/MM MD MiMiC SimulationsSachin Shivakumar, Giorgia Frumenzio, Francesco Musiani, et al.The Journal of Physical Chemistry Letters|February 17, 2017
Proton Dynamics in Protein Mass SpectrometryJinyu Li, Wenping Lyu, Giulia Rossetti, et al.The Journal of Physical Chemistry. B|October 29, 2025
IR Spectroscopy: From Experimental Spectra to High-Resolution Structural Analysis by Integrating Simulations and Machine LearningMarvin Scherlo, Dominic Phillips, Ricarda Künne, et al.Journal of the American Chemical Society|April 3, 2020
Molecular Basis of CLC Antiporter Inhibition by FluorideMaria Gabriella Chiariello, Viacheslav Bolnykh, Emiliano Ippoliti, et al.Pageof 4