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Michael E. Wall
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Journal Articles

Hybrid programming-model strategies for GPU offloading of electronic structure calculation kernels

Jean-Luc Fattebert, Christian F. A. Negre, Joshua Finkelstein, Jamaludin Mohd-Yusof, Daniel Osei-Kuffuor, Michael E. Wall, Yu Zhang, Nicolas Bock, Susan M. Mniszewski
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 122501 (2024)
https://doi.org/10.1063/5.0198797
Published: March 2024
View article titled, Hybrid programming-model strategies for GPU offloading of electronic structure calculation kernels
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Journal Articles

Graph-based quantum response theory and shadow Born–Oppenheimer molecular dynamics

Christian F. A. Negre, Michael E. Wall, Anders M. N. Niklasson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 074108 (2023)
https://doi.org/10.1063/5.0137119
Published: February 2023
View article titled, Graph-based quantum response theory and shadow Born–Oppenheimer molecular dynamics
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Includes: Supplementary data
Journal Articles

Reproducibility of protein x-ray diffuse scattering and potential utility for modeling atomic displacement parameters

Scilight
Zhen Su, Medhanjali Dasgupta, Frédéric Poitevin, Irimpan I. Mathews, Henry van den Bedem, Michael E. Wall, Chun Hong Yoon, Mark A. Wilson
Journal: Structural Dynamics
Struct. Dyn. 8, 044701 (2021)
https://doi.org/10.1063/4.0000087
Published: July 2021
View article titled, Reproducibility of protein x-ray diffuse scattering and potential utility for modeling atomic displacement parameters
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Includes: Supplementary data
Journal Articles

Liquid-like and rigid-body motions in molecular-dynamics simulations of a crystalline protein

Scilight
David C. Wych, James S. Fraser, David L. Mobley, Michael E. Wall
Journal: Structural Dynamics
Struct. Dyn. 6, 064704 (2019)
https://doi.org/10.1063/1.5132692
Published: December 2019
View article titled, Liquid-like and rigid-body motions in molecular-dynamics simulations of a crystalline protein
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Includes: Supplementary data
Journal Articles

Graph-based linear scaling electronic structure theory

Anders M. N. Niklasson, Susan M. Mniszewski, Christian F. A. Negre, Marc J. Cawkwell, Pieter J. Swart, Jamal Mohd-Yusof, Timothy C. Germann, Michael E. Wall, Nicolas Bock, Emanuel H. Rubensson, Hristo Djidjev
Journal: The Journal of Chemical Physics
J. Chem. Phys. 144, 234101 (2016)
https://doi.org/10.1063/1.4952650
Published: June 2016
View article titled, Graph-based linear scaling electronic structure theory
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Includes: Supplementary data
Journal Articles

Ligand Binding, Protein Fluctuations, And Allosteric Free Energy

Michael E. Wall
Journal: AIP Conference Proceedings
AIP Conf. Proc. 851, 16–33 (2006)
https://doi.org/10.1063/1.2345620
Published: August 2006
View article titled, Ligand Binding, Protein Fluctuations, And Allosteric Free Energy
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