Zobrazeno 1 - 10
of 219
pro vyhledávání: '"Wall Michael E"'
Autor:
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.
To address the challenge of performance portability, and facilitate the implementation of electronic structure solvers, we developed the Basic Matrix Library (BML) and Parallel, Rapid O(N) and Graph-based Recursive Electronic Structure Solver (PROGRE
Externí odkaz:
http://arxiv.org/abs/2401.13772
Autor:
Cavender, Chapin E., Case, David A., Chen, Julian C. -H., Chong, Lillian T., Keedy, Daniel A., Lindorff-Larsen, Kresten, Mobley, David L., Ollila, O. H. Samuli, Oostenbrink, Chris, Robustelli, Paul, Voelz, Vincent A., Wall, Michael E., Wych, David C., Gilson, Michael K.
This review article provides an overview of structurally oriented, experimental datasets that can be used to benchmark protein force fields, focusing on data generated by nuclear magnetic resonance (NMR) spectroscopy and room temperature (RT) protein
Externí odkaz:
http://arxiv.org/abs/2303.11056
Graph-based linear scaling electronic structure theory for quantum-mechanical molecular dynamics simulations is adapted to the most recent shadow potential formulations of extended Lagrangian Born-Oppenheimer molecular dynamics, including fractional
Externí odkaz:
http://arxiv.org/abs/2212.01997
Autor:
Wittwer, Felix, Sauter, Nicholas K., Mendez, Derek, Poon, Billy K., Brewster, Aaron S., Holton, James M., Wall, Michael E., Hart, William E., Bard, Deborah J., Blaschke, Johannes P.
The upcoming exascale computing systems Frontier and Aurora will draw much of their computing power from GPU accelerators. The hardware for these systems will be provided by AMD and Intel, respectively, each supporting their own GPU programming model
Externí odkaz:
http://arxiv.org/abs/2205.07976
Publikováno v:
Journal of Biomedical Semantics, Vol 3, Iss Suppl 3, p S2 (2012)
Abstract Background We propose a method for automatic extraction of protein-specific residue mentions from the biomedical literature. The method searches text for mentions of amino acids at specific sequence positions and attempts to correctly associ
Externí odkaz:
https://doaj.org/article/57195bfe84374da1b57bac60c7ddbe66
Autor:
Mniszewski, Susan M, Belak, James, Fattebert, Jean-Luc, Negre, Christian FA, 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
The Exascale Computing Project (ECP) is invested in co-design to assure that key applications are ready for exascale computing. Within ECP, the Co-design Center for Particle Applications (CoPA) is addressing challenges faced by particle-based applica
Externí odkaz:
http://arxiv.org/abs/2109.09056
Autor:
Adedoyin, Adetokunbo A., Negre, Christian F. A., Mohd-Yusof, Jamaludin, Bock, Nicolas, Osei-Kuffuor, Daniel, Fattebert, Jean-Luc, Wall, Michael E., Niklasson, Anders M. N., Mniszewski, Susan M.
As we rapidly approach the frontiers of ultra large computing resources, software optimization is becoming of paramount interest to scientific application developers interested in efficiently leveraging all available on-Node computing capabilities an
Externí odkaz:
http://arxiv.org/abs/2102.08505
Publikováno v:
BMC Genomics, Vol 12, Iss 1, p 125 (2011)
Abstract Background Evolutionary divergence in the position of the translational start site among orthologous genes can have significant functional impacts. Divergence can alter the translation rate, degradation rate, subcellular location, and functi
Externí odkaz:
https://doaj.org/article/ab0e436a096a473d9578ba148aae43b0
Publikováno v:
BMC Bioinformatics, Vol 8, Iss 1, p 470 (2007)
Abstract Background The Argonaute protein is the core component of the RNA-induced silencing complex, playing the central role of cleaving the mRNA target. Visual inspection of static crystal structures already has enabled researchers to suggest conf
Externí odkaz:
https://doaj.org/article/00f1a66508d34cd1919bafca042eac6e