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The Journal of Physical Chemistry Letters|April 16, 2026
Why Do PETases Struggle with Crystalline PET? Catalytic Ensemble Sampling Reveals Molecular BottlenecksAnia Di Pede-Mattatelli, Miguel A Maria-Solano, Oleksandr Haisha, et al.Journal of Chemical Theory and Computation|August 14, 2020
Exploring the Conformational Landscape of Bioactive Small MoleculesSanja Zivanovic, Francesco Colizzi, David Moreno, et al.Journal of Chemical Theory and Computation|May 9, 2020
Fine-Tuning of the AMBER RNA Force Field with a New Term Adjusting Interactions of Terminal NucleotidesVojtěch Mlýnský, Petra Kührová, Tomáš Kühr, et al.Nature Communications|May 16, 2025
Ensemble refinement of mismodeled cryo-EM RNA structures using all-atom simulationsElisa Posani, Pavel Janoš, Daniel Haack, et al.Nucleic Acids Research|June 26, 2025
Unique conformational dynamics and protein recognition of A-to-I hyper-edited dsRNAChristoph Müller-Hermes, Valerio Piomponi, Stefan Hilber, et al.Journal of Chemical Theory and Computation|July 21, 2016
Computer Folding of RNA Tetraloops: Identification of Key Force Field DeficienciesPetra Kührová, Robert B Best, Sandro Bottaro, et al.Journal of Chemical Theory and Computation|August 29, 2020
DFFR: A New Method for High-Throughput Recalibration of Automatic Force-Fields for DrugsDavid Moreno, Sanja Zivanovic, Francesco Colizzi, et al.Journal of Computational Chemistry|December 9, 2024
Computer Folding of Parallel DNA G-Quadruplex: Hitchhiker's Guide to the Conformational SpaceMichal Janeček, Petra Kührová, Vojtěch Mlýnský, et al.Journal of Chemical Theory and Computation|April 1, 2022
Toward Convergence in Folding Simulations of RNA Tetraloops: Comparison of Enhanced Sampling Techniques and Effects of Force Field ModificationsVojtěch Mlýnský, Michal Janeček, Petra Kührová, et al.Journal of Chemical Theory and Computation|June 14, 2022
Automatic Learning of Hydrogen-Bond Fixes in the AMBER RNA Force FieldThorben Fröhlking, Vojtěch Mlýnský, Michal Janeček, et al.Pageof 12