Michael E. Wall - Publications, H-index & Citations

Michael E. Wall

Los Alamos National Laboratory

31H指数

151论文数

4.1K被引数

收录论文 32

发表时间

Combining Reactive Quantum-Mechanical Molecular-Dynamics Simulations with Mutagenesis; Crystallography; and Enzyme Kinetics to Reveal Plausible Steps of Isocyanide Hydratase Catalysis 结合反应性量子力学分子动力学模拟、诱变、晶体学和酶动力学，揭示异氰化物水合酶催化的可能步骤

Journal of Chemical Information and Modeling

IF5.3

2025-10-06

OAAI

Rae A. Corrigan Grove; Michael A. Moxley; Christian F. A. Negre; Marc J. Cawkwell; Anders M. N. Niklasson; Susan M. Mniszewski; Nathan Smith; Kevin Prososki; Mark A. Wilson; Michael E. Wall

GPU-Accelerated Graph-Based Semiempirical Quantum Chemistry

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2025-10-01

PREAI

Kulichenko, Maksim; Stanton, Robert M.; Li, Cheng-Han; Lubbers, Nicholas; Tretiak, Sergei; Wall, Michael E.; Negre, Christian F. A.; Finkelstein, Joshua; Niklasson, Anders M. N.

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

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2024-03-29

OAAI

Fattebert, Jean-Luc; Negre, Christian F. A.; Finkelstein, Joshua; Mohd-Yusof, Jamaludin; Osei-Kuffuor, Daniel; Wall, Michael E.; Zhang, Yu; Bock, Nicolas; Mniszewski, Susan M.

Changes in an enzyme ensemble during catalysis observed by high-resolution XFEL crystallography

SCIENCE ADVANCES

IF12.5

2024-03-29

OAAI

Smith, Nathan; Dasgupta, Medhanjali; Wych, David C.; Dolamore, Cole; Sierra, Raymond G.; Lisova, Stella; Marchany-Rivera, Darya; Cohen, Aina E.; Boutet, Sebastien; Hunter, Mark S.; Kupitz, Christopher; Poitevin, Frederic; Moss III, Frank R.; Mittan-Moreau, David W.; Brewster, Aaron S.; Sauter, Nicholas K.; Young, Iris D.; Wolff, Alexander M.; Tiwari, Virendra K.; Kumar, Nivesh; Berkowitz, David B.; Hadt, Ryan G.; Thompson, Michael C.; Follmer, Alec H.; Wall, Michael E.; Wilson, Mark A.

Water Networks in Photosystem II Using Crystalline Molecular Dynamics Simulations and Room-Temperature XFEL Serial Crystallography

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

IF15.6

2023-06-27

OAAI

Doyle, Margaret D. D.; Bhowmick, Asmit; Wych, David C. C.; Lassalle, Louise; Simon, Philipp S. S.; Holton, James; Sauter, Nicholas K. K.; Yachandra, Vittal K. K.; Kern, Jan F. F.; Yano, Junko; Wall, Michael E. E.

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

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2023-02-21

OAAI

Negre, Christian F. A.; Wall, Michael E.; Niklasson, Anders M. N.

Enhancing Sampling of Water Rehydration on Ligand Binding: A Comparison of Techniques

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2022-02-11

OAAI

Ge, Yunhui; Wych, David C.; Samways, Marley L.; Wall, Michael E.; Essex, Jonathan W.; Mobley, David L.

Enabling particle applications for exascale computing platforms 为exascale计算平台启用粒子应用程序

INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS

IF2.5

2021-07-01

OAAI

Mniszewski, Susan M.; Belak, James; Fattebert, Jean-Luc; Negre, Christian F. A.; Slattery, Stuart R.; Adedoyin, Adetokunbo A.; Bird, Robert F.; Chang, Choongseok; Chen, Guangye; Ethier, Stephane; Fogerty, Shane; Habib, Salman; Junghans, Christoph; Lebrun-Grandie, Damien; Mohd-Yusof, Jamaludin; Moore, Stan G.; Osei-Kuffuor, Daniel; Plimpton, Steven J.; Pope, Adrian; Reeve, Samuel Temple; Ricketson, Lee; Scheinberg, Aaron; Sharma, Amil Y.; Wall, Michael E.

Mix-and-inject XFEL crystallography reveals gated conformational dynamics during enzyme catalysis

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

IF9.1

2019-12-04

OAAI

Dasgupta, Medhanjali; Budday, Dominik; de Oliveira, Saulo H. P.; Madzelan, Peter; Marchany-Rivera, Darya; Seravalli, Javier; Hayes, Brandon; Sierra, Raymond G.; Boutet, Sebastien; Hunter, Mark S.; Alonso-Mori, Roberto; Batyuk, Alexander; Wierman, Jennifer; Lyubimov, Artem; Brewster, Aaron S.; Sauter, Nicholas K.; Applegate, Gregory A.; Tiwari, Virendra K.; Berkowitz, David B.; Thompson, Michael C.; Cohen, Aina E.; Fraser, James S.; Wall, Michael E.; van den Bedem, Henry; Wilson, Mark A.

Scaling molecular dynamics beyond 100,000 processor cores for large-scale biophysical simulations

JOURNAL OF COMPUTATIONAL CHEMISTRY

IF4.8

2019-04-17

OAAI

Jung, Jaewoon; Nishima, Wataru; Daniels, Marcus; Bascom, Gavin; Kobayashi, Chigusa; Adedoyin, Adetokunbo; Wall, Michael; Lappala, Anna; Phillips, Dominic; Fischer, William; Tung, Chang-Shung; Schlick, Tamar; Sugita, Yuji; Sanbonmatsu, Karissa Y.

Biomolecular Solvation Structure Revealed by Molecular Dynamics Simulations

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

IF15.6

2019-03-05

OAAI

Wall, Michael E.; Calabro, Gaetano; Bayly, Christopher I.; Mobley, David L.; Warren, Gregory L.

Bringing diffuse X-ray scattering into focus

CURRENT OPINION IN STRUCTURAL BIOLOGY

IF7

2018-06-01

OAAI

Wall, Michael E.; Wolff, Alexander M.; Fraser, James S.

Recursive Factorization of the Inverse Overlap Matrix in Linear Scaling Quantum Molecular Dynamics Simulations

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2016-06-24

OAAI

Negre, Christian F. A.; Mniszewski, Susan M.; Cawkwell, Marc J.; Bock, Nicolas; Wall, Michael E.; Niklasson, Anders M. N.

Graph-based linear scaling electronic structure theory

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2016-06-15

OAAI

Niklasson, Anders M. N.; Mniszewski, Susan M.; Negre, Christian F. A.; Cawkwell, Marc J.; Swart, Pieter J.; Mohd-Yusof, Jamal; Germann, Timothy C.; Wall, Michael E.; Bock, Nicolas; Rubensson, Emanuel H.; Djidjev, Hristo

Measuring and modeling diffuse scattering in protein X-ray crystallography

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

IF9.1

2016-03-28

OAAI

Van Benschoten, Andrew H.; Liu, Lin; Gonzalez, Ana; Brewster, Aaron S.; Sauter, Nicholas K.; Fraser, James S.; Wall, Michael E.

Efficient Parallel Linear Scaling Construction of the Density Matrix for Born-Oppenheimer Molecular Dynamics

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2015-09-29

PREAI

Mniszewski, S. M.; Cawkwell, M. J.; Wall, M. E.; Mohd-Yusof, J.; Bock, N.; Germann, T. C.; Niklasson, A. M. N.

Conformational dynamics of a crystalline protein from microsecond-scale molecular dynamics simulations and diffuse X-ray scattering 微秒级分子动力学模拟和扩散x射线散射的结晶蛋白的构象动力学

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

IF9.1

2014-12-01

OAAI

Wall, Michael E.; Van Benschoten, Andrew H.; Sauter, Nicholas K.; Adams, Paul D.; Fraser, James S.; Terwilliger, Thomas C.

Diffuse X-Ray Scattering for Ensemble Modeling of Crystalline Proteins

BIOPHYSICAL JOURNAL

IF3.1

2014-01-01

OAAI

Wall, Michael E.; Terwilliger, Thomas C.; Fraser, James S.; Adams, Paul D.; Sauter, Nicholas K.; VanBenschoten, Andrew

Systems Level Study of Bacterial Multi-Drug Resistance from Efflux Machinery

BIOPHYSICAL JOURNAL

IF3.1

2014-01-01

OAAI

Phillips, Joshua L.; Ganguly, Kumkum; Wren, Melinda; Gupta, Goutam; Wall, Michael E.; Gnanakaran, S.

Design, Synthesis, and Biological Evaluation of Potent and Selective Class IIa Histone Deacetylase (HDAC) Inhibitors as a Potential Therapy for Huntington's Disease

JOURNAL OF MEDICINAL CHEMISTRY

IF6.8

2013-12-05

134

PREAI

Buerli, Roland W.; Luckhurst, Christopher A.; Aziz, Omar; Matthews, Kim L.; Yates, Dawn; Lyons, Kathy. A.; Beconi, Maria; McAllister, George; Breccia, Perla; Stott, Andrew J.; Penrose, Stephen D.; Wall, Michael; Lamers, Marieke; Leonard, Philip; Mueller, Ilka; Richardson, Christine M.; Jarvis, Rebecca; Stones, Liz; Hughes, Samantha; Wishart, Grant; Haughan, Alan F.; O'Connell, Catherine; Mead, Tania; McNeil, Hannah; Vann, Julie; Mangette, John; Maillard, Michel; Beaumont, Vahri; Munoz-Sanjuan, Ignacio; Dominguez, Celia

研究方向