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Journal of Chemical Theory and Computation
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November 26, 2015
Enhancing Conformation and Protonation State Sampling of Hen Egg White Lysozyme Using pH Replica Exchange Molecular Dynamics
Jason M Swails, Adrian E Roitberg
Journal of Chemical Theory and Computation
|
November 24, 2015
SPAM: A Simple Approach for Profiling Bound Water Molecules
Guanglei Cui, Jason M Swails, Eric S Manas
Journal of Chemical Theory and Computation
|
September 15, 2017
Improved Accuracy for Constant pH-REMD Simulations through Modification of Carboxylate Effective Radii
Andrew V Yeager, Jason M Swails, Bill R Miller
Journal of Chemical Theory and Computation
|
May 8, 2014
Constant pH Replica Exchange Molecular Dynamics in Explicit Solvent Using Discrete Protonation States: Implementation, Testing, and Validation
Jason M Swails, Darrin M York, Adrian E Roitberg
Biochemistry
|
January 24, 2015
Interpretation of pH-activity profiles for acid-base catalysis from molecular simulations
Thakshila Dissanayake, Jason M Swails, Michael E Harris, et al.
Journal of Chemical Theory and Computation
|
November 26, 2015
MMPBSA.py: An Efficient Program for End-State Free Energy Calculations
Bill R Miller, T Dwight McGee, Jason M Swails, et al.
The Journal of Physical Chemistry. B
|
January 23, 2009
pH-dependent mechanism of nitric oxide release in nitrophorins 2 and 4
Jason M Swails, Yilin Meng, F Ann Walker, et al.
Journal of Chemical Theory and Computation
|
January 24, 2014
Multidimensional Replica Exchange Molecular Dynamics Yields a Converged Ensemble of an RNA Tetranucleotide
Christina Bergonzo, Niel M Henriksen, Daniel R Roe, et al.
Acta Crystallographica. Section D, Structural Biology
|
January 8, 2020
Improved chemistry restraints for crystallographic refinement by integrating the Amber force field into Phenix
Nigel W Moriarty, Pawel A Janowski, Jason M Swails, et al.
Journal of Computer-Aided Molecular Design
|
October 28, 2016
Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset
Michael R Shirts, Christoph Klein, Jason M Swails, et al.
Page
of 2
Search research articles
Search
Showing results (1-10 of 12) with videos related to
Sort By:
Page
of 2
Journal of Chemical Theory and Computation
|
November 26, 2015
Enhancing Conformation and Protonation State Sampling of Hen Egg White Lysozyme Using pH Replica Exchange Molecular Dynamics
Jason M Swails, Adrian E Roitberg
Journal of Chemical Theory and Computation
|
November 24, 2015
SPAM: A Simple Approach for Profiling Bound Water Molecules
Guanglei Cui, Jason M Swails, Eric S Manas
Journal of Chemical Theory and Computation
|
September 15, 2017
Improved Accuracy for Constant pH-REMD Simulations through Modification of Carboxylate Effective Radii
Andrew V Yeager, Jason M Swails, Bill R Miller
Journal of Chemical Theory and Computation
|
May 8, 2014
Constant pH Replica Exchange Molecular Dynamics in Explicit Solvent Using Discrete Protonation States: Implementation, Testing, and Validation
Jason M Swails, Darrin M York, Adrian E Roitberg
Biochemistry
|
January 24, 2015
Interpretation of pH-activity profiles for acid-base catalysis from molecular simulations
Thakshila Dissanayake, Jason M Swails, Michael E Harris, et al.
Journal of Chemical Theory and Computation
|
November 26, 2015
MMPBSA.py: An Efficient Program for End-State Free Energy Calculations
Bill R Miller, T Dwight McGee, Jason M Swails, et al.
The Journal of Physical Chemistry. B
|
January 23, 2009
pH-dependent mechanism of nitric oxide release in nitrophorins 2 and 4
Jason M Swails, Yilin Meng, F Ann Walker, et al.
Journal of Chemical Theory and Computation
|
January 24, 2014
Multidimensional Replica Exchange Molecular Dynamics Yields a Converged Ensemble of an RNA Tetranucleotide
Christina Bergonzo, Niel M Henriksen, Daniel R Roe, et al.
Acta Crystallographica. Section D, Structural Biology
|
January 8, 2020
Improved chemistry restraints for crystallographic refinement by integrating the Amber force field into Phenix
Nigel W Moriarty, Pawel A Janowski, Jason M Swails, et al.
Journal of Computer-Aided Molecular Design
|
October 28, 2016
Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset
Michael R Shirts, Christoph Klein, Jason M Swails, et al.
Page
of 2