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المؤلفون: Huma Shehwana, Shwetha V Kumar, James M Melott, Mary A Rohrdanz, Chris Wakefield, Zhenlin Ju, Doris R Siwak, Yiling Lu, Bradley M Broom, John N Weinstein, Gordon B Mills, Rehan Akbani
المصدر: Bioinformatics. 38:5131-5133
مصطلحات موضوعية: Quality Control, Statistics and Probability, Computational Mathematics, Computational Theory and Mathematics, Protein Array Analysis, Reproducibility of Results, Proteins, Molecular Biology, Biochemistry, Software, Computer Science Applications
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a32ef36c4977deabff76eed4b4110455
https://doi.org/10.1093/bioinformatics/btac665 -
2دورية أكاديميةMultiscale approach to the determination of the photoactive yellow protein signaling state ensemble.
المصدر: PLoS Computational Biology, Vol 10, Iss 10, p e1003797 (2014)
مصطلحات موضوعية: Biology (General), QH301-705.5
وصف الملف: electronic resource
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3OmicPioneer-sc: an integrated, interactive visualization environment for single-cell sequencing data
المؤلفون: Jun Ma, Nicholas Navin, Mary A. Rohrdanz, Rehan Akbani, Bradley M. Broom, Ganiraju C. Manyam, Ken Chen, John N. Weinstein, Mark Stucky, Vakul Mohanty, Christopher Wakefield, James M. Melott, Michael C. Ryan
مصطلحات موضوعية: Metadata, Data visualization, Single cell sequencing, Human–computer interaction, business.industry, Zoom, Graphics, business, Interactive visualization, Visualization, Graphical user interface
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::044ba09fc73fd8ec01537bd4359d0124
https://doi.org/10.1101/2020.10.31.363580 -
4دورية أكاديمية
المصدر: Public Library of Science, PLOS Computational Biology. 10(10):1-10
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المؤلفون: Wenwei Zheng, Cecilia Clementi, Mary A. Rohrdanz
المصدر: The Journal of Physical Chemistry B. 117:12769-12776
مصطلحات موضوعية: Protein Folding, Alanine, Speedup, Chemistry, Temperature, Hydrogen Bonding, Dipeptides, Molecular configuration, Molecular Dynamics Simulation, Space (mathematics), Article, Surfaces, Coatings and Films, Diffusion, Molecular dynamics, Orders of magnitude (time), Computational chemistry, Materials Chemistry, Thermodynamics, Configuration space, Statistical physics, Physical and Theoretical Chemistry, Diffusion (business), Umbrella sampling
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المؤلفون: Cecilia Clementi, Wenwei Zheng, Mary A. Rohrdanz
المصدر: Annual Review of Physical Chemistry. 64:295-316
مصطلحات موضوعية: Reaction rate, geography, geography.geographical_feature_category, Chemistry, Collective variables, Energy landscape, Nanotechnology, Mountain pass, Reaction path, Statistical physics, Physical and Theoretical Chemistry, Focus (optics), Field (geography)
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bf8a4061649e802f09c836ba6b380323
https://doi.org/10.1146/annurev-physchem-040412-110006 -
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المؤلفون: John N. Weinstein, Funda Meric-Bernstam, Tenghui Chen, Zechen Chong, Wanding Zhou, Mary A. Rohrdanz, Ken Chen, James M. Melott, Chris Wakefield, Gordon B. Mills, Jia Zeng
مصطلحات موضوعية: Genomics, Biology, medicine.disease_cause, Biochemistry, Genome, DNA sequencing, Article, Annotation, Exon, Neoplasms, Genetic variation, medicine, Humans, Protein Isoforms, RNA, Messenger, Molecular Biology, Gene, Genetics, Mutation, Computational Biology, Genetic Variation, Proteins, Cell Biology, Exons, Software, Biotechnology
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::156b32a5828281e2164e8785a0666bcb
https://europepmc.org/articles/PMC4772859/ -
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المؤلفون: John M. Herbert, Mary A. Rohrdanz, Adrian W. Lange
المصدر: The Journal of Physical Chemistry B. 112:6304-6308
مصطلحات موضوعية: Models, Molecular, Length scale, Valence (chemistry), Chemistry, Adenine, Time-dependent density functional theory, Surfaces, Coatings and Films, Hybrid functional, Excited state, Physics::Atomic and Molecular Clusters, Materials Chemistry, Density functional theory, Water cluster, Physical and Theoretical Chemistry, Atomic physics, Dimerization, Excitation
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المؤلفون: Kristina D. Closser, Trilisa M. Perrine, Tamar Stein, Vitaly A. Rassolov, Roberto Peverati, Alexander Prociuk, William A. Goddard, Barry D. Dunietz, Henry F. Schaefer, Ilya Kaliman, Sina Yeganeh, Martin Head-Gordon, Ben Albrecht, Mark A. Watson, Donald G. Truhlar, Joseph E. Subotnik, Dmytro Kosenkov, Andreas Klamt, Andrew Behn, Caroline M. Krauter, Zhengting Gan, Jia Deng, Bernard R. Brooks, Darragh P. O’Neill, Yan Zhao, David Casanova, Arieh Warshel, Christopher J. Cramer, John M. Herbert, Richard G. Edgar, Yu-Chuan Su, Simon A. Maurer, Andrew T. B. Gilbert, Joseph Gomes, C. David Sherrill, Eric Neuscamman, Michael Wormit, Ethan Alguire, Ryan P. Steele, Yousung Jung, David W. Small, Keith V. Lawler, Eric J. Sundstrom, Tao Wang, Edward G. Hohenstein, Jae-Hoon Kim, Phil Klunzinger, Andreas Dreuw, Paul R. Horn, Alexander J. Sodt, Dirk R. Rehn, Tomasz Kuś, Shaama Mallikarjun Sharada, Ryan M. Richard, Xing Zhang, Roberto Olivares-Amaya, Jan Wenzel, Chao-Ping Hsu, David Stück, Joerg Kussmann, Brian J. Austin, Andreas W. Hauser, Narbe Mardirossian, Leslie Vogt, Debashree Ghosh, Emil Proynov, John Parkhill, Ksenia B. Bravaya, Magnus W. D. Hanson-Heine, Alán Aspuru-Guzik, Young Min Rhee, Zhi-Qiang You, WanZhen Liang, Arie Landau, An Ghysels, Rollin A. King, Jie Liu, Hainam Do, Deborah L. Crittenden, Kirill Khistyaev, Peter Gill, Thomas R. Furlani, Daniel S. Lambrecht, Oleg A. Vydrov, Sandeep Sharma, Lyudmila V. Slipchenko, Shervin Fatehi, Kai Brandhorst, Fenglai Liu, Christopher F. Williams, Yves A. Bernard, Jihan Kim, Laszlo Fusti-Molnar, Shane R. Yost, Xintian Feng, Evgeny Epifanovsky, Troy Van Voorhis, Philipp H. P. Harbach, Alec F. White, Shawn T. Brown, Alex J. W. Thom, Xin Xu, Eric J. Berquist, Rohini C. Lochan, Alexis T. Bell, Thomas-C. Jagau, Adèle D. Laurent, Ester Livshits, Jun Yang, Michael W. Schmidt, H. Lee Woodcock, Steven R. Gwaltney, Roi Baer, Garnet Kin-Lic Chan, Dmitry Zuev, Zachary C. Holden, Vitalii Vanovschi, Takashi Tsuchimochi, Nicholas J. Russ, Aleksandr V. Marenich, Adrian W. Lange, Yihan Shao, C. Melania Oana, Anthony D. Dutoi, Robert A. DiStasio, Leif D. Jacobson, Jing Kong, Yunqing Chen, Michael Diedenhofen, Anna Golubeva-Zadorozhnaya, Mary A. Rohrdanz, Warren J. Hehre, Arne Luenser, Prashant Uday Manohar, Ka Un Lao, Nicholas J. Mayhall, Rustam Z. Khaliullin, Edina Rosta, Samuel F. Manzer, Tim Kowalczyk, Sergey V. Levchenko, Nicholas A. Besley, Benjamin Kaduk, Shan-Ping Mao, Matthew Goldey, Daniel M. Chipman, Anna I. Krylov, Mark S. Gordon, Igor Ying Zhang, Jeng-Da Chai, Siu Hung Chien, Hyunjun Ji, Gregory J. O. Beran, Ching Yeh Lin, Paul M. Zimmerman, Christian Ochsenfeld, Chun-Min Chang
المساهمون: Institut für Physikalische Chemie, Universität Mainz, Department of Chemistry [Berkeley], University of California [Berkeley], University of California-University of California, China Earthquake Networks Center, China Earthquake Administration (CEA), University of Minnesota System, Department of Chemistry, Supercomputing Institute, and Chemical Theory Center, University of Minnesota [Twin Cities] (UMN), University of Minnesota System-University of Minnesota System, COSMOlogic GmbH & Co KG, Institute of Physical and Theoretical Chemistry, Universität Regensburg (UR), Department of Chemistry, Minnesota Supercomputing Institute, and Chemical Theory Center, Franche-Comté Électronique Mécanique, Thermique et Optique - Sciences et Technologies (UMR 6174) (FEMTO-ST), Université de Technologie de Belfort-Montbeliard (UTBM)-Ecole Nationale Supérieure de Mécanique et des Microtechniques (ENSMM)-Université de Franche-Comté (UFC), Université Bourgogne Franche-Comté [COMUE] (UBFC)-Université Bourgogne Franche-Comté [COMUE] (UBFC)-Centre National de la Recherche Scientifique (CNRS), University of Frankfurt, Department of Mathematics [Shanghai], Shanghai Jiao Tong University [Shanghai], Chemistry, Ludwig-Maximilians-Universität München (LMU), Eberhard Karls Universität Tübingen = Eberhard Karls University of Tuebingen, Chaire Sciences des Systèmes et Défis Energétiques EDF/ECP/Supélec (SSEC), Ecole Centrale Paris-Ecole Supérieure d'Electricité - SUPELEC (FRANCE)-CentraleSupélec-EDF R&D (EDF R&D), EDF (EDF)-EDF (EDF), Department of Chemical and Biomolecular Engineering, Korea Advanced Institute of Science and Technology (KAIST), Chimie Et Interdisciplinarité : Synthèse, Analyse, Modélisation (CEISAM), Université de Nantes - UFR des Sciences et des Techniques (UN UFR ST), Université de Nantes (UN)-Université de Nantes (UN)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC), University of California [Berkeley] (UC Berkeley), University of California (UC)-University of California (UC), Université de Technologie de Belfort-Montbeliard (UTBM)-Ecole Nationale Supérieure de Mécanique et des Microtechniques (ENSMM)-Centre National de la Recherche Scientifique (CNRS)-Université de Franche-Comté (UFC), Université Bourgogne Franche-Comté [COMUE] (UBFC)-Université Bourgogne Franche-Comté [COMUE] (UBFC), Université de Nantes (UN)-Université de Nantes (UN)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)
المصدر: Molecular Physics
Molecular Physics, Taylor & Francis, 2015, 113 (2), pp.184-215. ⟨10.1080/00268976.2014.952696⟩
Molecular Physics, 2015, 113 (2), pp.184-215. ⟨10.1080/00268976.2014.952696⟩مصطلحات موضوعية: Physics, electronic structure theory, Orbital-free density functional theory, software, Implicit solvation, Intermolecular force, computational modelling, Biophysics, electron correlation, Condensed Matter Physics, Quantum chemistry, quantum chemistry, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Coupled cluster, Atomic orbital, Quantum mechanics, Excited state, Density functional theory, Statistical physics, Physical and Theoretical Chemistry, Q-Chem, Molecular Biology, density functional theory
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المؤلفون: Jeffrey A. Cina, Mary A. Rohrdanz
المصدر: Molecular Physics. 104:1161-1178
مصطلحات موضوعية: Physics, Dopant, Phonon, Wave packet, Intermolecular force, Biophysics, Condensed Matter Physics, symbols.namesake, Lattice (order), Quantum mechanics, symbols, Coherent anti-Stokes Raman spectroscopy, Physical and Theoretical Chemistry, Atomic physics, Molecular Biology, Raman scattering, Excitation