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检索条件"机构=Computational Science and Engineering Program"
867 条 记 录,以下是461-470 订阅
排序:
Using physical features of protein core packing to distinguish real proteins from decoys
arXiv
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arXiv 2020年
作者: Grigas, Alex T. Mei, Zhe Treado, John D. Levine, Zachary A. Regan, Lynne O'Hern, Corey S. Graduate Program in Computational Biology and Bioinformatics Yale University New HavenCT06520 United States Integrated Graduate Program in Physical and Engineering Biology Yale University New HavenCT06520 United States Department of Chemistry Yale University New HavenCT06520 United States Department of Mechanical Engineering and Materials Science Yale University New HavenCT06520 United States Department of Pathology Yale University New HavenCT06520 United States Department of Molecular Biophysics and Biochemistry Yale University New HavenCT06520 United States Institute of Quantitative Biology Biochemistry and Biotechnology Centre for Synthetic and Systems Biology School of Biological Sciences University of Edinburgh Department of Physics Yale University New HavenCT06520 United States Department of Applied Physics Yale University New HavenCT06520 United States
The ability to consistently distinguish real protein structures from computationally generated model decoys is not yet a solved problem. One route to distinguish real protein structures from decoys is to delineate the... 详细信息
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Small inter-event times govern epidemic spreading on temporal networks
arXiv
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arXiv 2019年
作者: Masuda, Naoki Holme, Petter Department of Mathematics University at Buffalo State University of New York BuffaloNY14260-2900 United States Computational and Data-Enabled Science and Engineering Program University at Buffalo State University of New York BuffaloNY14260-5030 United States Institute of Innovative Research Tokyo Institute of Technology Yokohama226-8503 Japan
Just like the degrees of human and animal interaction networks, the distribution of the times between interactions is known to often be right-skewed and fat-tailed. Both these distributions affect epidemic dynamics st... 详细信息
来源: 评论
Ab initio phonon transport across grain boundaries in graphene using machine learning based on small dataset
arXiv
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arXiv 2019年
作者: Hashemi, Amirreza Guo, Ruiqiang Esfarjani, Keivan Lee, Sangyeop Computational Modeling and Simulation Program University of Pittsburgh PittsburghPA15261 United States Department of Mechanical Engineering and Materials Science University of Pittsburgh PittsburghPA15261 United States Department of Mechanical and Aerospace Engineering University of Virginia CharlottesvilleVA22904 United States Department of Materials Science and Engineering University of Virginia CharlottesvilleVA22904 United States Department of Physics University of Virginia CharlottesvilleVA22904 United States Department of Physics and Astronomy University of Pittsburgh PittsburghPA15261 United States
Establishing the structure-property relationship for grain boundaries (GBs) is critical for developing next generation functional materials, but has been severely hampered due to its extremely large configurational sp... 详细信息
来源: 评论
How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
arXiv
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arXiv 2023年
作者: Bosoni, Emanuele Beal, Louis Bercx, Marnik Blaha, Peter Blügel, Stefan Bröder, Jens Callsen, Martin Cottenier, Stefaan Degomme, Augustin Dikan, Vladimir Eimre, Kristjan Flage-Larsen, Espen Fornari, Marco Garcia, Alberto Genovese, Luigi Giantomassi, Matteo Huber, Sebastiaan P. Janssen, Henning Kastlunger, Georg Krack, Matthias Kresse, Georg Kühne, Thomas D. Lejaeghere, Kurt Madsen, Georg K.H. Marsman, Martijn Marzari, Nicola Michalicek, Gregor Mirhosseini, Hossein Müller, Tiziano M.A. Petretto, Guido Pickard, Chris J. Poncé, Samuel Rignanese, Gian-Marco Rubel, Oleg Ruh, Thomas Sluydts, Michael Vanpoucke, Danny E.P. Vijay, Sudarshan Wolloch, Michael Wortmann, Daniel Yakutovich, Aliaksandr V. Yu, Jusong Zadoks, Austin Zhu, Bonan Pizzi, Giovanni Institut de Ciència de Materials de Barcelona ICMAB-CSIC Campus UAB Bellaterra08193 Spain Univ. Grenoble-Alpes CEA IRIG-MEM-L Sim Grenoble38000 France LausanneCH-1015 Switzerland Institute for Materials Chemistry Technical University of Vienna Getreidemarkt 9/165-TC ViennaA-1060 Austria Peter Grünberg Institut Institute for Advanced Simulation Forschungszentrum Jülich JARA JülichD-52425 Germany Forschungszentrum Jülich JülichD-52425 Germany Department of Electromechanical Systems and Metal Engineering Ghent University Belgium Ghent University Belgium Institute of Atomic and Molecular Sciences Academia Sinica Taipei10617 Taiwan Norwegian EuroHPC Competence Center Sigma2 AS Norway SINTEF Industry Materials Physics Oslo Norway Department of Physics Science of Advanced Materials Program Central Michigan University Mount PleasantMI48859 United States Université catholique de Louvain Chemin des Étoiles 8 Louvain-la-Neuve1348 Belgium LausanneCH-1015 Switzerland Kongens Lyngby2800 Denmark VilligenCH-5232 Switzerland University of Vienna Faculty of Physics Center for Computational Materials Science Kolingasse 14-16 ViennaA-1090 Austria VASP Software GmbH Sensengasse 8 ViennaA-1090 Austria Helmholtz-Zentrum Dresden-Rossendorf GörlitzD-02826 Germany Center for Sustainable Systems Design University of Paderborn PaderbornD-33098 Germany OCAS NV ArcelorMittal Global R&D Gent Pres. J. F. Kennedylaan 3 ZelzateB-9060 Belgium Dynamics of Condensed Matter Theoretical Chemistry University of Paderborn PaderbornD-33098 Germany HPE HPC EMEA Research Lab BaselCH-4051 Switzerland Department of Materials Science & Metallurgy University of Cambridge 27 Charles Babbage Road CambridgeCB3 0FS United Kingdom Advanced Institute for Materials Research Tohoku University 2-1-1 Katahira Aoba Sendai980-8577 Japan Department of Materials Science and Engineering McMaster University 1280 Main Street West HamiltonONL8S 4L8 Canada ePot
In the past decades many density-functional theory methods and codes adopting periodic boundary conditions have been developed and are now extensively used in condensed matter physics and materials science research. O... 详细信息
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End-to-end symmetry preserving inter-atomic potential energy model for finite and extended systems  32
End-to-end symmetry preserving inter-atomic potential energy...
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32nd Conference on Neural Information Processing Systems, NeurIPS 2018
作者: Zhang, Linfeng Han, Jiequn Wang, Han Saidi, Wissam A. Car, Roberto Weinan, E. Program in Applied and Computational Mathematics Princeton University United States Institute of Applied Physics and Computational Mathematics China CAEP Software Center for High Performance Numerical Simulation China Department of Mechanical Engineering and Materials Science University of Pittsburgh United States Department of Chemistry Department of Physics Princeton University United States Princeton Institute for the Science and Technology of Materials Princeton University United States Department of Mathematics Princeton University United States Beijing Institute of Big Data Research China
Machine learning models are changing the paradigm of molecular modeling, which is a fundamental tool for material science, chemistry, and computational biology. Of particular interest is the inter-atomic potential ene... 详细信息
来源: 评论
Critical mass effect in evolutionary games triggered by zealots
arXiv
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arXiv 2019年
作者: Cardillo, Alessio Masuda, Naoki Department of Engineering Mathematics University of Bristol BristolBS8 1UB United Kingdom Department of Computer Science and Mathematics University Rovira i Virgili TarragonaE-43007 Spain University of Zaragoza ZaragozaE-50018 Spain Department of Mathematics University at Buffalo BuffaloNY14260-2900 United States Computational and Data-Enabled Science and Engineering Program University at Buffalo State University of New York BuffaloNY14260-5030 United States
Tiny perturbations may trigger large responses in systems near criticality, shifting them across equilibria. Committed minorities are suggested to be responsible for the emergence of collective behaviors in many physi... 详细信息
来源: 评论
Pretreatment Chemometrics in Holistic Biogas Life Cycle Assessment: Framing Case Study with Carica papaya
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Waste and Biomass Valorization 2018年 1-14页
作者: Jensen, Cory D. Olugbemide, A.D. Akpa, F.A.O. Oladipo, Ajayi College of Engineering and Computational Sciences Colorado School of Mines GoldenCO United States Division of Liberal Arts and International Studies Joint Policy Program with the University of Colorado Colorado School of Mines GoldenCO United States Auchi Polytechnic AuchiEdo State Nigeria Department of Basic Sciences Auchi Polytechnic AuchiEdo State Nigeria Department of Science Laboratory Technology Auchi Polytechnic AuchiEdo State Nigeria Department of Agricultural and Bio-Environmental Engineering Auchi Polytechnic AuchiEdo State Nigeria
This research explores synergistic pre-treatment parameters and chemometrics as applicable to systems level biogas related research frameworks (such as the sustainable development goals) for anaerobic digestion biomas... 详细信息
来源: 评论
Tegavivint triggers TECR-dependent nonapoptotic cancer cell death
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Nature chemical biology 2025年 2025 May 26页
作者: Logan Leak Ziwei Wang Alby J Joseph Brianna Johnson Alyssa A Chan Cassandra M Decosto Leslie Magtanong Pin-Joe Ko Weaverly Colleen Lee Joan Ritho Sophia Manukian Alec Millner Shweta Chitkara Jennifer J Salinas Rachid Skouta Matthew G Rees Melissa M Ronan Jennifer A Roth Chad L Myers Jason Moffat Charles Boone Steven J Bensinger David A Nathanson G Ekin Atilla-Gokcumen Everett J Moding Scott J Dixon Department of Biology Stanford University Stanford CA USA. Department of Radiation Oncology Stanford University School of Medicine Stanford CA USA. Department of Chemistry University at Buffalo The State University of New York Buffalo NY USA. Department of Molecular and Medical Pharmacology University of California Los Angeles Los Angeles CA USA. Department of Chemistry University of Massachusetts Amherst Amherst MA USA. Department of Biology University of Massachusetts Amherst Amherst MA USA. Broad Institute of MIT and Harvard Cambridge MA USA. Department of Computer Science and Engineering Bioinformatics and Computational Biology Graduate Program University of Minnesota-Twin Cities Minneapolis MN USA. Program in Genetics & Genome Biology The Hospital for Sick Children Toronto Ontario Canada. Department of Molecular Genetics University of Toronto Toronto Ontario Canada. Donnelly Centre University of Toronto Toronto Ontario Canada. RIKEN Center for Sustainable Resource Science Saitama Japan. Department of Microbiology Immunology and Molecular Genetics University of California Los Angeles Los Angeles CA USA. UCLA Lipidomics Laboratory University of California Los Angeles Los Angeles CA USA. Jonsson Comprehensive Cancer Center David Geffen School of Medicine University of California Los Angeles Los Angeles CA USA. Department of Biology Stanford University Stanford CA USA. sjdixon@stanford.edu.
Small molecules that induce nonapoptotic cell death are of fundamental mechanistic interest and may be useful to treat certain cancers. Here we report that tegavivint, a drug candidate undergoing human clinical trials...
来源: 评论
High-Throughput computational Studies in Catalysis and Materials Research, and their Impact on Rational Design
arXiv
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arXiv 2019年
作者: Afzal, Mohammad Atif Faiz Hachmann, Johannes Schrödinger Inc. PortlandOR97204 United States Department of Chemical and Biological Engineering University at Buffalo State University of New York BuffaloNY14260 United States Computational and Data-Enabled Science and Engineering Graduate Program University at Buffalo The State University of New York BuffaloNY14260 United States New York State Center of Excellence in Materials Informatics BuffaloNY14203 United States
来源: 评论
End-to-end symmetry preserving inter-atomic potential energy model for finite and extended systems  18
End-to-end symmetry preserving inter-atomic potential energy...
收藏 引用
Proceedings of the 32nd International Conference on Neural Information Processing Systems
作者: Linfeng Zhang Jiequn Han Han Wang Wissam A. Saidi Roberto Car E. Weinan Program in Applied and Computational Mathematics Princeton University Institute of Applied Physics and Computational Mathematics China and CAEP Software Center for High Performance Numerical Simulation China Department of Mechanical Engineering and Materials Science University of Pittsburgh Program in Applied and Computational Mathematics Princeton University and Department of Chemistry and Department of Physics Princeton University and Princeton Institute for the Science and Technology of Materials Princeton University Program in Applied and Computational Mathematics Princeton University and Department of Mathematics Princeton University and Beijing Institute of Big Data Research China
Machine learning models are changing the paradigm of molecular modeling, which is a fundamental tool for material science, chemistry, and computational biology. Of particular interest is the inter-atomic potential ene...
来源: 评论