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Biorxiv : the Preprint Server for Biology
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November 24, 2025
Tutorial on quantifying and sampling biomolecular ensembles with ShapeGMM
Subarna Sasmal, Martin McCullagh, Glen M Hocky
Journal of Chemical Theory and Computation
|
April 28, 2022
Size-and-Shape Space Gaussian Mixture Models for Structural Clustering of Molecular Dynamics Trajectories
Heidi Klem, Glen M Hocky, Martin McCullagh
The Journal of Physical Chemistry. B
|
January 4, 2024
Role of ATP Hydrolysis and Product Release in the Translocation Mechanism of SARS-CoV-2 NSP13
Monsurat M Lawal, Priti Roy, Martin McCullagh
The Journal of Chemical Physics
|
December 23, 2025
Tutorial on quantifying and sampling biomolecular ensembles with ShapeGMM
Subarna Sasmal, Martin McCullagh, Glen M Hocky
Biorxiv : the Preprint Server for Biology
|
April 8, 2025
Improved data-driven collective variables for biased sampling through iteration on biased data
Subarna Sasmal, Martin McCullagh, Glen M Hocky
Journal of Chemical Theory and Computation
|
August 20, 2016
Deriving Coarse-Grained Charges from All-Atom Systems: An Analytic Solution
Peter McCullagh, Peter T Lake, Martin McCullagh
Topics in Catalysis
|
October 28, 2022
Modeling Catalysis in Allosteric Enzymes: Capturing Conformational Consequences
Heidi Klem, Martin McCullagh, Robert S Paton
The Journal of Physical Chemistry. B
|
December 5, 2018
Initial Aggregation and Ordering Mechanism of Diphenylalanine from Microsecond All-Atom Molecular Dynamics Simulations
Jakob Anderson, Peter T Lake, Martin McCullagh
The Journal of Physical Chemistry. B
|
February 16, 2019
Molecular Dynamics Simulations of 2-Aminopurine-Labeled Dinucleoside Monophosphates Reveal Multiscale Stacking Kinetics
Jacob M Remington, Martin McCullagh, Bern Kohler
Biorxiv : the Preprint Server for Biology
|
October 9, 2023
The Role of ATP Hydrolysis and Product Release in the Translocation Mechanism of SARS-CoV-2 NSP13
Monsurat M Lawal, Priti Roy, Martin McCullagh
Page
of 5
Search research articles
Search
Showing results (11-20 of 47) with videos related to
Sort By:
Page
of 5
Biorxiv : the Preprint Server for Biology
|
November 24, 2025
Tutorial on quantifying and sampling biomolecular ensembles with ShapeGMM
Subarna Sasmal, Martin McCullagh, Glen M Hocky
Journal of Chemical Theory and Computation
|
April 28, 2022
Size-and-Shape Space Gaussian Mixture Models for Structural Clustering of Molecular Dynamics Trajectories
Heidi Klem, Glen M Hocky, Martin McCullagh
The Journal of Physical Chemistry. B
|
January 4, 2024
Role of ATP Hydrolysis and Product Release in the Translocation Mechanism of SARS-CoV-2 NSP13
Monsurat M Lawal, Priti Roy, Martin McCullagh
The Journal of Chemical Physics
|
December 23, 2025
Tutorial on quantifying and sampling biomolecular ensembles with ShapeGMM
Subarna Sasmal, Martin McCullagh, Glen M Hocky
Biorxiv : the Preprint Server for Biology
|
April 8, 2025
Improved data-driven collective variables for biased sampling through iteration on biased data
Subarna Sasmal, Martin McCullagh, Glen M Hocky
Journal of Chemical Theory and Computation
|
August 20, 2016
Deriving Coarse-Grained Charges from All-Atom Systems: An Analytic Solution
Peter McCullagh, Peter T Lake, Martin McCullagh
Topics in Catalysis
|
October 28, 2022
Modeling Catalysis in Allosteric Enzymes: Capturing Conformational Consequences
Heidi Klem, Martin McCullagh, Robert S Paton
The Journal of Physical Chemistry. B
|
December 5, 2018
Initial Aggregation and Ordering Mechanism of Diphenylalanine from Microsecond All-Atom Molecular Dynamics Simulations
Jakob Anderson, Peter T Lake, Martin McCullagh
The Journal of Physical Chemistry. B
|
February 16, 2019
Molecular Dynamics Simulations of 2-Aminopurine-Labeled Dinucleoside Monophosphates Reveal Multiscale Stacking Kinetics
Jacob M Remington, Martin McCullagh, Bern Kohler
Biorxiv : the Preprint Server for Biology
|
October 9, 2023
The Role of ATP Hydrolysis and Product Release in the Translocation Mechanism of SARS-CoV-2 NSP13
Monsurat M Lawal, Priti Roy, Martin McCullagh
Page
of 5