Showing results (1861-1870 of 11,391) with videos related to
Sort By:
Pageof 1,140
Journal of Chemical Theory and Computation|March 4, 2022
Molecular Dynamics-Assisted Optimization of Protein NMR Relaxation AnalysisJanet S Anderson, Griselda Hernández, David M LeMasterJournal of Chemical Theory and Computation|March 7, 2022
Addressing Intersite Coupling Unlocks Large Combinatorial Chemical Spaces for Alchemical Free Energy MethodsRyan L Hayes, Jonah Z Vilseck, Charles L BrooksJournal of Chemical Theory and Computation|February 28, 2022
Factors That Determine the Variation of Equilibrium and Kinetic Properties of QM/MM Enzyme Simulations: QM Region, Conformation, and Boundary ConditionDarren Demapan, Jörg Kussmann, Christian Ochsenfeld, et al.Journal of Chemical Theory and Computation|April 4, 2022
How the Interplay among Conformational Disorder, Solvation, Local, and Charge-Transfer Excitations Affects the Absorption Spectrum and Photoinduced Dynamics of Perylene Diimide Dimers: A Molecular Dynamics/Quantum Vibronic ApproachAlekos Segalina, Daniel Aranda, James A Green, et al.Journal of Chemical Theory and Computation|July 3, 2019
CpHMD-Then-QM/MM Identification of the Amino Acids Responsible for the Anabaena Sensory Rhodopsin pH-Dependent Electronic Absorption SpectrumElisa Pieri, Vincent Ledentu, Michael Sahlin, et al.Journal of Chemical Theory and Computation|March 1, 2022
Symmetry-Adapted Restraints for Binding Free Energy CalculationsMina Ebrahimi, Jérôme HéninJournal of Chemical Theory and Computation|September 22, 2021
Assessment of the Accuracy of Density Functionals for Calculating Oxygen Reduction Reaction on Nitrogen-Doped GrapheneBjörn Kirchhoff, Aleksei Ivanov, Egill Skúlason, et al.Journal of Chemical Theory and Computation|October 10, 2018
The Nonlocal Kernel in van der Waals Density Functionals as an Additive Correction: An Extensive Analysis with Special Emphasis on the B97M-V and ωB97M-V ApproachesAsim Najibi, Lars GoerigkJournal of Chemical Theory and Computation|October 10, 2018
Accelerating QM/MM Free Energy Computations via Intramolecular Force MatchingPhillip S Hudson, Stefan Boresch, David M Rogers, et al.Journal of Chemical Theory and Computation|May 31, 2019
Tackling Halogenated Species with PBSA: Effect of Emulating the σ-HoleRafael Nunes, Diogo Vila-Viçosa, Paulo J CostaPageof 1,140