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Thom Vreven

Showing results (21-30 of 48) with videos related to

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Journal of Chemical Theory and Computation|November 27, 2015
Transition States in a Protein Environment - ONIOM QM:MM Modeling of Isopenicillin N SynthesisMarcus Lundberg, Tsutomu Kawatsu, Thom Vreven, et al.
Journal of Molecular Biology|August 30, 2008
Three-layer ONIOM studies of the dark state of rhodopsin: the protonation state of Glu181Katherine F Hall, Thom Vreven, Michael J Frisch, et al.
Journal of Computational Chemistry|April 1, 2003
Geometry optimization with QM/MM, ONIOM, and other combined methods. I. Microiterations and constraintsThom Vreven, Keiji Morokuma, Odön Farkas, et al.
Proteins|October 12, 2010
Performance of ZDOCK and ZRANK in CAPRI rounds 13-19Howook Hwang, Thom Vreven, Brian G Pierce, et al.
Proteins|January 30, 2020
Performance of ZDOCK and IRAD in CAPRI rounds 39-45Thom Vreven, Sweta Vangaveti, Tyler M Borrman, et al.
The Journal of Physical Chemistry. B|July 11, 2006
Is the protein surrounding the active site critical for hydrogen peroxide reduction by selenoprotein glutathione peroxidase? An ONIOM studyRajeev Prabhakar, Thom Vreven, Michael J Frisch, et al.
Bioinformatics (Oxford, England)|December 23, 2020
High-throughput modeling and scoring of TCR-pMHC complexes to predict cross-reactive peptidesTyler Borrman, Brian G Pierce, Thom Vreven, et al.
Journal of Chemical Theory and Computation|November 24, 2015
Deconstructing the ONIOM Hessian: Investigating Method Combinations for Transition StructuresThom Vreven, Lee M Thompson, Susan M Larkin, et al.
The Journal of Chemical Physics|January 22, 2008
QM:QM electronic embedding using Mulliken atomic charges: energies and analytic gradients in an ONIOM frameworkHrant P Hratchian, Priya V Parandekar, Krishnan Raghavachari, et al.
The Journal of Chemical Physics|October 10, 2009
Using the ONIOM hybrid method to apply equation of motion CCSD to larger systems: benchmarking and comparison with time-dependent density functional theory, configuration interaction singles, and time-dependent Hartree-FockMarco Caricato, Thom Vreven, Gary W Trucks, et al.
Pageof 5

Showing results (21-30 of 48) with videos related to

Sort By:
Pageof 5
Journal of Chemical Theory and Computation|November 27, 2015
Transition States in a Protein Environment - ONIOM QM:MM Modeling of Isopenicillin N SynthesisMarcus Lundberg, Tsutomu Kawatsu, Thom Vreven, et al.
Journal of Molecular Biology|August 30, 2008
Three-layer ONIOM studies of the dark state of rhodopsin: the protonation state of Glu181Katherine F Hall, Thom Vreven, Michael J Frisch, et al.
Journal of Computational Chemistry|April 1, 2003
Geometry optimization with QM/MM, ONIOM, and other combined methods. I. Microiterations and constraintsThom Vreven, Keiji Morokuma, Odön Farkas, et al.
Proteins|October 12, 2010
Performance of ZDOCK and ZRANK in CAPRI rounds 13-19Howook Hwang, Thom Vreven, Brian G Pierce, et al.
Proteins|January 30, 2020
Performance of ZDOCK and IRAD in CAPRI rounds 39-45Thom Vreven, Sweta Vangaveti, Tyler M Borrman, et al.
The Journal of Physical Chemistry. B|July 11, 2006
Is the protein surrounding the active site critical for hydrogen peroxide reduction by selenoprotein glutathione peroxidase? An ONIOM studyRajeev Prabhakar, Thom Vreven, Michael J Frisch, et al.
Bioinformatics (Oxford, England)|December 23, 2020
High-throughput modeling and scoring of TCR-pMHC complexes to predict cross-reactive peptidesTyler Borrman, Brian G Pierce, Thom Vreven, et al.
Journal of Chemical Theory and Computation|November 24, 2015
Deconstructing the ONIOM Hessian: Investigating Method Combinations for Transition StructuresThom Vreven, Lee M Thompson, Susan M Larkin, et al.
The Journal of Chemical Physics|January 22, 2008
QM:QM electronic embedding using Mulliken atomic charges: energies and analytic gradients in an ONIOM frameworkHrant P Hratchian, Priya V Parandekar, Krishnan Raghavachari, et al.
The Journal of Chemical Physics|October 10, 2009
Using the ONIOM hybrid method to apply equation of motion CCSD to larger systems: benchmarking and comparison with time-dependent density functional theory, configuration interaction singles, and time-dependent Hartree-FockMarco Caricato, Thom Vreven, Gary W Trucks, et al.
Pageof 5