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Molecules (Basel, Switzerland)
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May 27, 2023
Exploring Routes to Enhance the Calculation of Free Energy Differences via Non-Equilibrium Work SQM/MM Switching Simulations Using Hybrid Charge Intermediates between MM and SQM Levels of Theory or Non-Linear Switching Schemes
Andreas Schöller, H Lee Woodcock, Stefan Boresch
The Journal of Physical Chemistry Letters
|
November 6, 2015
Use of Nonequilibrium Work Methods to Compute Free Energy Differences Between Molecular Mechanical and Quantum Mechanical Representations of Molecular Systems
Phillip S Hudson, H Lee Woodcock, Stefan Boresch
Journal of Chemical Theory and Computation
|
May 31, 2019
Use of Interaction Energies in QM/MM Free Energy Simulations
Phillip S Hudson, H Lee Woodcock, Stefan Boresch
The Journal of Physical Chemistry. A
|
June 9, 2007
Exploring SCC-DFTB paths for mapping QM/MM reaction mechanisms
H Lee Woodcock, Milan Hodoscek, Bernard R Brooks
The Journal of Physical Chemistry. B
|
April 11, 2022
Optimizing the Calculation of Free Energy Differences in Nonequilibrium Work SQM/MM Switching Simulations
Andreas Schöller, Fiona Kearns, H Lee Woodcock, et al.
Journal of Chemical Information and Modeling
|
October 4, 2013
How does catalase release nitric oxide? A computational structure-activity relationship study
Sai Lakshmana Vankayala, Jacqueline C Hargis, H Lee Woodcock
Journal of Chemical Information and Modeling
|
April 24, 2012
Unlocking the binding and reaction mechanism of hydroxyurea substrates as biological nitric oxide donors
Sai Lakshmana Vankayala, Jacqueline C Hargis, H Lee Woodcock
Journal of the American Chemical Society
|
May 1, 2008
Pathways and populations: stereoelectronic insights into the exocyclic torsion of 5-(hydroxymethyl)tetrahydropyran
H Lee Woodcock, Bernard R Brooks, Richard W Pastor
Journal of Chemical Theory and Computation
|
May 8, 2014
Multiscale Free Energy Simulations: An Efficient Method for Connecting Classical MD Simulations to QM or QM/MM Free Energies Using Non-Boltzmann Bennett Reweighting Schemes
Gerhard König, Phillip S Hudson, Stefan Boresch, et al.
Molecules (Basel, Switzerland)
|
February 17, 2019
The Good, the Bad, and the Ugly: "HiPen", a New Dataset for Validating (S)QM/MM Free Energy Simulations
Fiona L Kearns, Luke Warrensford, Stefan Boresch, et al.
Page
of 7
Search research articles
Search
Showing results (1-10 of 66) with videos related to
Sort By:
Page
of 7
Molecules (Basel, Switzerland)
|
May 27, 2023
Exploring Routes to Enhance the Calculation of Free Energy Differences via Non-Equilibrium Work SQM/MM Switching Simulations Using Hybrid Charge Intermediates between MM and SQM Levels of Theory or Non-Linear Switching Schemes
Andreas Schöller, H Lee Woodcock, Stefan Boresch
The Journal of Physical Chemistry Letters
|
November 6, 2015
Use of Nonequilibrium Work Methods to Compute Free Energy Differences Between Molecular Mechanical and Quantum Mechanical Representations of Molecular Systems
Phillip S Hudson, H Lee Woodcock, Stefan Boresch
Journal of Chemical Theory and Computation
|
May 31, 2019
Use of Interaction Energies in QM/MM Free Energy Simulations
Phillip S Hudson, H Lee Woodcock, Stefan Boresch
The Journal of Physical Chemistry. A
|
June 9, 2007
Exploring SCC-DFTB paths for mapping QM/MM reaction mechanisms
H Lee Woodcock, Milan Hodoscek, Bernard R Brooks
The Journal of Physical Chemistry. B
|
April 11, 2022
Optimizing the Calculation of Free Energy Differences in Nonequilibrium Work SQM/MM Switching Simulations
Andreas Schöller, Fiona Kearns, H Lee Woodcock, et al.
Journal of Chemical Information and Modeling
|
October 4, 2013
How does catalase release nitric oxide? A computational structure-activity relationship study
Sai Lakshmana Vankayala, Jacqueline C Hargis, H Lee Woodcock
Journal of Chemical Information and Modeling
|
April 24, 2012
Unlocking the binding and reaction mechanism of hydroxyurea substrates as biological nitric oxide donors
Sai Lakshmana Vankayala, Jacqueline C Hargis, H Lee Woodcock
Journal of the American Chemical Society
|
May 1, 2008
Pathways and populations: stereoelectronic insights into the exocyclic torsion of 5-(hydroxymethyl)tetrahydropyran
H Lee Woodcock, Bernard R Brooks, Richard W Pastor
Journal of Chemical Theory and Computation
|
May 8, 2014
Multiscale Free Energy Simulations: An Efficient Method for Connecting Classical MD Simulations to QM or QM/MM Free Energies Using Non-Boltzmann Bennett Reweighting Schemes
Gerhard König, Phillip S Hudson, Stefan Boresch, et al.
Molecules (Basel, Switzerland)
|
February 17, 2019
The Good, the Bad, and the Ugly: "HiPen", a New Dataset for Validating (S)QM/MM Free Energy Simulations
Fiona L Kearns, Luke Warrensford, Stefan Boresch, et al.
Page
of 7