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Journal of Computational Chemistry
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May 5, 2017
Combined quantum-mechanical molecular mechanics calculations with NWChem and AMBER: Excited state properties of green fluorescent protein chromophore analogue in aqueous solution
Teerapong Pirojsirikul, Andreas W Götz, John Weare, et al.
Journal of Computational Chemistry
|
March 14, 2018
Fast and flexible gpu accelerated binding free energy calculations within the amber molecular dynamics package
Daniel J Mermelstein, Charles Lin, Gard Nelson, et al.
The Journal of Physical Chemistry. A
|
May 25, 2007
Implementation of the SCC-DFTB method for hybrid QM/MM simulations within the amber molecular dynamics package
Gustavo de M Seabra, Ross C Walker, Marcus Elstner, et al.
Biochemistry
|
September 6, 2013
Influence of N-myristylation and ligand binding on the flexibility of the catalytic subunit of protein kinase A
Adam C Bastidas, Levi C Pierce, Ross C Walker, et al.
Journal of Computational Chemistry
|
June 19, 2016
Solvation thermodynamic mapping of molecular surfaces in AmberTools: GIST
Steven Ramsey, Crystal Nguyen, Romelia Salomon-Ferrer, et al.
Journal of Chemical Theory and Computation
|
March 12, 2013
Electronic Absorption Spectra from MM and <i>ab initio</i> QM/MM Molecular Dynamics: Environmental Effects on the Absorption Spectrum of Photoactive Yellow Protein
Christine M Isborn, Andreas W Götz, Matthew A Clark, et al.
Plos Computational Biology
|
April 11, 2022
RNA folding using quantum computers
Dillion M Fox, Christopher M MacDermaid, Andrea M A Schreij, et al.
Inorganic Chemistry
|
June 25, 2014
Linking chemical electron-proton transfer to proton pumping in cytochrome c oxidase: broken-symmetry DFT exploration of intermediates along the catalytic reaction pathway of the iron-copper dinuclear complex
Louis Noodleman, Wen-Ge Han Du, James A Fee, et al.
Journal of Chemical Theory and Computation
|
May 15, 2012
Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 1. Generalized Born
Andreas W Götz, Mark J Williamson, Dong Xu, et al.
The Journal of Physical Chemistry. B
|
July 21, 2006
Effect of adiabaticity on electron dynamics in zinc myoglobin
Byung Moon Cho, Ross C Walker, Halima Amer, et al.
Page
of 6
Search research articles
Search
Showing results (31-40 of 60) with videos related to
Sort By:
Page
of 6
Journal of Computational Chemistry
|
May 5, 2017
Combined quantum-mechanical molecular mechanics calculations with NWChem and AMBER: Excited state properties of green fluorescent protein chromophore analogue in aqueous solution
Teerapong Pirojsirikul, Andreas W Götz, John Weare, et al.
Journal of Computational Chemistry
|
March 14, 2018
Fast and flexible gpu accelerated binding free energy calculations within the amber molecular dynamics package
Daniel J Mermelstein, Charles Lin, Gard Nelson, et al.
The Journal of Physical Chemistry. A
|
May 25, 2007
Implementation of the SCC-DFTB method for hybrid QM/MM simulations within the amber molecular dynamics package
Gustavo de M Seabra, Ross C Walker, Marcus Elstner, et al.
Biochemistry
|
September 6, 2013
Influence of N-myristylation and ligand binding on the flexibility of the catalytic subunit of protein kinase A
Adam C Bastidas, Levi C Pierce, Ross C Walker, et al.
Journal of Computational Chemistry
|
June 19, 2016
Solvation thermodynamic mapping of molecular surfaces in AmberTools: GIST
Steven Ramsey, Crystal Nguyen, Romelia Salomon-Ferrer, et al.
Journal of Chemical Theory and Computation
|
March 12, 2013
Electronic Absorption Spectra from MM and <i>ab initio</i> QM/MM Molecular Dynamics: Environmental Effects on the Absorption Spectrum of Photoactive Yellow Protein
Christine M Isborn, Andreas W Götz, Matthew A Clark, et al.
Plos Computational Biology
|
April 11, 2022
RNA folding using quantum computers
Dillion M Fox, Christopher M MacDermaid, Andrea M A Schreij, et al.
Inorganic Chemistry
|
June 25, 2014
Linking chemical electron-proton transfer to proton pumping in cytochrome c oxidase: broken-symmetry DFT exploration of intermediates along the catalytic reaction pathway of the iron-copper dinuclear complex
Louis Noodleman, Wen-Ge Han Du, James A Fee, et al.
Journal of Chemical Theory and Computation
|
May 15, 2012
Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 1. Generalized Born
Andreas W Götz, Mark J Williamson, Dong Xu, et al.
The Journal of Physical Chemistry. B
|
July 21, 2006
Effect of adiabaticity on electron dynamics in zinc myoglobin
Byung Moon Cho, Ross C Walker, Halima Amer, et al.
Page
of 6