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The Journal of Physical Chemistry. A|April 22, 2009
Nonadiabatic molecular dynamics simulations of the energy transfer between building blocks in a phenylene ethynylene dendrimerSebastian Fernandez-Alberti, Valeria D Kleiman, Sergei Tretiak, et al.Journal of Computer-Aided Molecular Design|August 22, 2002
Can we separate active from inactive conformations?David J Diller, Kenneth M MerzThe Journal of Physical Chemistry. B|July 21, 2006
Effects of fluorine substitution on the edge-to-face interaction of the benzene dimerKevin E Riley, Kenneth M MerzJournal of Chemical Theory and Computation|August 30, 2008
Assessment of Semiempirical Quantum Mechanical Methods for the Evaluation of Protein StructuresAndrew M Wollacott, Kenneth M MerzBiochemistry|July 15, 2014
Mechanistic insights into Mg2+-independent prenylation by CloQ from classical molecular mechanics and hybrid quantum mechanics/molecular mechanics molecular dynamics simulationsCraig A Bayse, Kenneth M MerzJournal of Chemical Information and Modeling|August 21, 2020
Evolution of Alchemical Free Energy Methods in Drug DiscoveryLin Frank Song, Kenneth M MerzThe Journal of Physical Chemistry. B|January 12, 2011
Nonadiabatic excited-state molecular dynamics modeling of photoinduced dynamics in conjugated moleculesTammie Nelson, Sebastian Fernandez-Alberti, Vladimir Chernyak, et al.The Journal of Chemical Physics|July 3, 2015
On the analysis and comparison of conformer-specific essential dynamics upon ligand binding to a proteinMarcos Grosso, Adrian Kalstein, Gustavo Parisi, et al.Journal of Chemical Information and Modeling|June 23, 2020
TorchANI: A Free and Open Source PyTorch-Based Deep Learning Implementation of the ANI Neural Network PotentialsXiang Gao, Farhad Ramezanghorbani, Olexandr Isayev, et al.Annual Review of Analytical Chemistry (Palo Alto, Calif.)|April 9, 2013
Structures of biomolecular ions in the gas phase probed by infrared light sourcesCorey N Stedwell, Johan F Galindo, Adrian E Roitberg, et al.Pageof 37