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Marat Valiev

Showing results (41-50 of 48) with videos related to

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International Journal of Molecular Sciences|January 21, 2023
Properties of Gaseous Deprotonated L-Cysteine S-Sulfate Anion [cysS-SO<sub>3</sub>]<sup>-</sup>: Intramolecular H-Bond Network, Electron Affinity, Chemically Active Site, and Vibrational FingerprintsQiaolin Wang, Zhengbo Qin, Gao-Lei Hou, et al.
The Journal of Chemical Physics|August 11, 2007
Hybrid approach for free energy calculations with high-level methods: application to the SN2 reaction of CHCl3 and OH- in waterMarat Valiev, Bruce C Garrett, Ming-Kang Tsai, et al.
Journal of the American Chemical Society|April 16, 2008
A QM/MM approach to interpreting 67Zn solid-state NMR data in zinc proteinsAndrew S Lipton, Robert W Heck, Greg R Staeheli, et al.
Protein Science : a Publication of the Protein Society|October 30, 2023
PTM-Psi: A python package to facilitate the computational investigation of post-translational modification on protein structures and their impacts on dynamics and functionsDaniel Mejia-Rodriguez, Hoshin Kim, Natalie Sadler, et al.
Molecules (Basel, Switzerland)|February 15, 2022
Site Density Functional Theory and Structural Bioinformatics Analysis of the SARS-CoV Spike Protein and hACE2 ComplexNitesh Kumawat, Andrejs Tucs, Soumen Bera, et al.
The Journal of Physical Chemistry. A|May 3, 2013
Simulating Ru L3-edge X-ray absorption spectroscopy with time-dependent density functional theory: model complexes and electron localization in mixed-valence metal dimersBenjamin E Van Kuiken, Marat Valiev, Stephanie L Daifuku, et al.
Journal of Chemical Theory and Computation|July 17, 2023
NWChem: Recent and Ongoing DevelopmentsDaniel Mejia-Rodriguez, Edoardo Aprà, Jochen Autschbach, et al.
Chemical Reviews|March 31, 2021
From NWChem to NWChemEx: Evolving with the Computational Chemistry LandscapeKarol Kowalski, Raymond Bair, Nicholas P Bauman, et al.
Pageof 5

Showing results (41-50 of 48) with videos related to

Sort By:
Pageof 5
You have reached the last page of results.This site can display upto 48 results.
International Journal of Molecular Sciences|January 21, 2023
Properties of Gaseous Deprotonated L-Cysteine S-Sulfate Anion [cysS-SO<sub>3</sub>]<sup>-</sup>: Intramolecular H-Bond Network, Electron Affinity, Chemically Active Site, and Vibrational FingerprintsQiaolin Wang, Zhengbo Qin, Gao-Lei Hou, et al.
The Journal of Chemical Physics|August 11, 2007
Hybrid approach for free energy calculations with high-level methods: application to the SN2 reaction of CHCl3 and OH- in waterMarat Valiev, Bruce C Garrett, Ming-Kang Tsai, et al.
Journal of the American Chemical Society|April 16, 2008
A QM/MM approach to interpreting 67Zn solid-state NMR data in zinc proteinsAndrew S Lipton, Robert W Heck, Greg R Staeheli, et al.
Protein Science : a Publication of the Protein Society|October 30, 2023
PTM-Psi: A python package to facilitate the computational investigation of post-translational modification on protein structures and their impacts on dynamics and functionsDaniel Mejia-Rodriguez, Hoshin Kim, Natalie Sadler, et al.
Molecules (Basel, Switzerland)|February 15, 2022
Site Density Functional Theory and Structural Bioinformatics Analysis of the SARS-CoV Spike Protein and hACE2 ComplexNitesh Kumawat, Andrejs Tucs, Soumen Bera, et al.
The Journal of Physical Chemistry. A|May 3, 2013
Simulating Ru L3-edge X-ray absorption spectroscopy with time-dependent density functional theory: model complexes and electron localization in mixed-valence metal dimersBenjamin E Van Kuiken, Marat Valiev, Stephanie L Daifuku, et al.
Journal of Chemical Theory and Computation|July 17, 2023
NWChem: Recent and Ongoing DevelopmentsDaniel Mejia-Rodriguez, Edoardo Aprà, Jochen Autschbach, et al.
Chemical Reviews|March 31, 2021
From NWChem to NWChemEx: Evolving with the Computational Chemistry LandscapeKarol Kowalski, Raymond Bair, Nicholas P Bauman, et al.
Pageof 5