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Mark E Tuckerman

Showing results (71-80 of 109) with videos related to

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The Journal of Physical Chemistry. B|July 28, 2006
Molecular dynamics simulations of aqueous solutions of ethanolaminesRoberto López-Rendón, Marco A Mora, José Alejandre, et al.
Journal of Chemical Theory and Computation|May 24, 2016
From Classical to Quantum and Back: A Hamiltonian Scheme for Adaptive Multiresolution Classical/Path-Integral SimulationsKarsten Kreis, Mark E Tuckerman, Davide Donadio, et al.
Communications Chemistry|August 5, 2025
3D conformation and crystal interaction insights into drug development challenges for HCV drug analogues via molecular simulationsRichard S Hong, Alessandra Mattei, Mark E Tuckerman, et al.
Proceedings of the National Academy of Sciences of the United States of America|October 17, 2022
A data-driven and topological mapping approach for the a priori prediction of stable molecular crystalline hydratesRichard S Hong, Alessandra Mattei, Ahmad Y Sheikh, et al.
The Journal of Physical Chemistry. A|May 24, 2019
Unified Efficient Thermostat Scheme for the Canonical Ensemble with Holonomic or Isokinetic Constraints via Molecular DynamicsZhijun Zhang, Xinzijian Liu, Kangyu Yan, et al.
Physical Review Letters|March 23, 2002
Using novel variable transformations to enhance conformational sampling in molecular dynamicsZhongwei Zhu, Mark E Tuckerman, Shane O Samuelson, et al.
Journal of the American Chemical Society|August 5, 2010
Enol tautomers of Watson-Crick base pair models are metastable because of nuclear quantum effectsAlejandro Pérez, Mark E Tuckerman, Harold P Hjalmarson, et al.
Journal of Chemical Theory and Computation|June 5, 2025
Solute Tempered Adiabatic Free Energy Dynamics for Enhancing Conformational Space SamplingShitanshu Bajpai, Charlles R A Abreu, Nisanth N Nair, et al.
The Journal of Physical Chemistry. B|July 21, 2006
First-principles calculation of the 17O NMR parameters of a calcium aluminosilicate glassMagali Benoit, Mickaël Profeta, Francesco Mauri, et al.
Nature Communications|October 17, 2020
Quantum chemical accuracy from density functional approximations via machine learningMihail Bogojeski, Leslie Vogt-Maranto, Mark E Tuckerman, et al.
Pageof 11

Showing results (71-80 of 109) with videos related to

Sort By:
Pageof 11
The Journal of Physical Chemistry. B|July 28, 2006
Molecular dynamics simulations of aqueous solutions of ethanolaminesRoberto López-Rendón, Marco A Mora, José Alejandre, et al.
Journal of Chemical Theory and Computation|May 24, 2016
From Classical to Quantum and Back: A Hamiltonian Scheme for Adaptive Multiresolution Classical/Path-Integral SimulationsKarsten Kreis, Mark E Tuckerman, Davide Donadio, et al.
Communications Chemistry|August 5, 2025
3D conformation and crystal interaction insights into drug development challenges for HCV drug analogues via molecular simulationsRichard S Hong, Alessandra Mattei, Mark E Tuckerman, et al.
Proceedings of the National Academy of Sciences of the United States of America|October 17, 2022
A data-driven and topological mapping approach for the a priori prediction of stable molecular crystalline hydratesRichard S Hong, Alessandra Mattei, Ahmad Y Sheikh, et al.
The Journal of Physical Chemistry. A|May 24, 2019
Unified Efficient Thermostat Scheme for the Canonical Ensemble with Holonomic or Isokinetic Constraints via Molecular DynamicsZhijun Zhang, Xinzijian Liu, Kangyu Yan, et al.
Physical Review Letters|March 23, 2002
Using novel variable transformations to enhance conformational sampling in molecular dynamicsZhongwei Zhu, Mark E Tuckerman, Shane O Samuelson, et al.
Journal of the American Chemical Society|August 5, 2010
Enol tautomers of Watson-Crick base pair models are metastable because of nuclear quantum effectsAlejandro Pérez, Mark E Tuckerman, Harold P Hjalmarson, et al.
Journal of Chemical Theory and Computation|June 5, 2025
Solute Tempered Adiabatic Free Energy Dynamics for Enhancing Conformational Space SamplingShitanshu Bajpai, Charlles R A Abreu, Nisanth N Nair, et al.
The Journal of Physical Chemistry. B|July 21, 2006
First-principles calculation of the 17O NMR parameters of a calcium aluminosilicate glassMagali Benoit, Mickaël Profeta, Francesco Mauri, et al.
Nature Communications|October 17, 2020
Quantum chemical accuracy from density functional approximations via machine learningMihail Bogojeski, Leslie Vogt-Maranto, Mark E Tuckerman, et al.
Pageof 11