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Journal of Chemical Theory and Computation|May 6, 2025
Quantifying Cooperativity through Binding Free Energies in Molecular Glue DegradersBalint Dudas, Christina Athanasiou, Juan Carlos Mobarec, et al.The Journal of Chemical Physics|April 8, 2019
Mean first passage times in variational coarse graining using Markov state modelsAdam Kells, Zsuzsanna É Mihálka, Alessia Annibale, et al.Chemical Communications (Cambridge, England)|October 22, 2019
Cucurbit[8]uril-mediated pseudo[2,3]rotaxanesGuanglu Wu, István Szabó, Edina Rosta, et al.The Journal of Physical Chemistry. A|July 6, 2022
Molecular Vibration Explorer: an Online Database and Toolbox for Surface-Enhanced Frequency Conversion and Infrared and Raman SpectroscopyZsuzsanna Koczor-Benda, Philippe Roelli, Christophe Galland, et al.The Journal of Physical Chemistry. B|April 17, 2008
Accelerating QM/MM free energy calculations: representing the surroundings by an updated mean charge distributionEdina Rosta, Maciej Haranczyk, Zhen T Chu, et al.The Journal of Physical Chemistry. B|July 21, 2006
On possible pitfalls in ab initio quantum mechanics/molecular mechanics minimization approaches for studies of enzymatic reactionsMarco Klähn, Sonja Braun-Sand, Edina Rosta, et al.The Journal of Chemical Physics|December 9, 2020
Simulated tempering with irreversible Gibbs sampling techniquesFahim Faizi, Pedro J Buigues, George Deligiannidis, et al.Frontiers in Chemistry|November 26, 2020
Toward Understanding CB[7]-Based Supramolecular Diels-Alder CatalysisDénes Berta, István Szabó, Oren A Scherman, et al.Proceedings of the National Academy of Sciences of the United States of America|August 11, 2004
Nucleic acid transport through carbon nanotube membranesIn-Chul Yeh, Gerhard HummerBiophysical Journal|January 30, 2004
Diffusion and electrophoretic mobility of single-stranded RNA from molecular dynamics simulationsIn-Chul Yeh, Gerhard HummerPageof 39