دورية أكاديمية
Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs.
| العنوان: | Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs. |
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| المؤلفون: | Smith DGA; Molecular Sciences Software Institute, Blacksburg, Virginia 24060, USA., Lolinco AT; Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA., Glick ZL; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, USA., Lee J; Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA., Alenaizan A; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, USA., Barnes TA; Molecular Sciences Software Institute, Blacksburg, Virginia 24060, USA., Borca CH; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, USA., Di Remigio R; Department of Chemistry, Centre for Theoretical and Computational Chemistry, UiT, The Arctic University of Norway, N-9037 Tromsø, Norway., Dotson DL; Open Force Field Initiative, University of Colorado Boulder, Boulder, Colorado 80309, USA., Ehlert S; Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, Universität Bonn, Beringstraße 4, D-53115 Bonn, Germany., Heide AG; Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, USA., Herbst MF; Applied and Computational Mathematics, RWTH Aachen University, Schinkelstr. 2, 52062 Aachen, Germany., Hermann J; FU Berlin, Department of Mathematics and Computer Science, 14195 Berlin, Germany., Hicks CB; Department of Chemistry, Stanford University, Stanford, California 94305, USA., Horton JT; Department of Chemistry, Lancaster University, Lancaster LA1 4YW, United Kingdom., Hurtado AG; Institute for Advanced Computational Science, Stony Brook University, Stony Brook, New York 11794-5250, USA., Kraus P; School of Molecular and Life Sciences, Curtin University, GPO Box U1987, Perth 6845, WA, Australia., Kruse H; Institute of Biophysics of the Czech Academy of Sciences, Královopolská 135, 612 65 Brno, Czech Republic., Lee SJR; California Institute of Technology, Pasadena, California 91125, USA., Misiewicz JP; Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, USA., Naden LN; Molecular Sciences Software Institute, Blacksburg, Virginia 24060, USA., Ramezanghorbani F; Department of Chemistry, University of Florida, Gainesville, Florida 32611, USA., Scheurer M; Interdisciplinary Center for Scientific Computing, Heidelberg University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany., Schriber JB; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, USA., Simmonett AC; Laboratory of Computational Biology, National Institutes of Health-National Heart, Lung and Blood Institute, Bethesda, Maryland 20892, USA., Steinmetzer J; Institute of Physical Chemistry, Friedrich Schiller University Jena, Jena, Germany., Wagner JR; Open Force Field Initiative, University of Colorado Boulder, Boulder, Colorado 80309, USA., Ward L; Data Science and Learning Division, Argonne National Laboratory, Lemont, Illinois 60439, USA., Welborn M; Molecular Sciences Software Institute, Blacksburg, Virginia 24060, USA., Altarawy D; Molecular Sciences Software Institute, Blacksburg, Virginia 24060, USA., Anwar J; Department of Chemistry, Lancaster University, Lancaster LA1 4YW, United Kingdom., Chodera JD; Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, New York 10065, USA., Dreuw A; Interdisciplinary Center for Scientific Computing, Heidelberg University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany., Kulik HJ; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA., Liu F; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA., Martínez TJ; Department of Chemistry, Stanford University, Stanford, California 94305, USA., Matthews DA; The Institute for Computational Engineering and Sciences, The University of Texas at Austin, Austin, Texas 78712, USA., Schaefer HF 3rd; Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, USA., Šponer J; Institute of Biophysics of the Czech Academy of Sciences, Královopolská 135, 612 65 Brno, Czech Republic., Turney JM; Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, USA., Wang LP; Department of Chemistry, University of California Davis, Davis, California 95616, USA., De Silva N; Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA., King RA; Department of Chemistry, Bethel University, St. Paul, Minnesota 55112, USA., Stanton JF; Quantum Theory Project, The University of Florida, 2328 New Physics Building, Gainesville, Florida 32611-8435, USA., Gordon MS; Department of Chemistry and Ames Laboratory, Iowa State University, Ames, Iowa 50011, USA., Windus TL; Department of Chemistry and Ames Laboratory, Iowa State University, Ames, Iowa 50011, USA., Sherrill CD; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, USA., Burns LA; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, USA. |
| المصدر: | The Journal of chemical physics [J Chem Phys] 2021 Nov 28; Vol. 155 (20), pp. 204801. |
| نوع المنشور: | Journal Article |
| اللغة: | English |
| بيانات الدورية: | Publisher: American Institute of Physics Country of Publication: United States NLM ID: 0375360 Publication Model: Print Cited Medium: Internet ISSN: 1089-7690 (Electronic) Linking ISSN: 00219606 NLM ISO Abbreviation: J Chem Phys Subsets: PubMed not MEDLINE; MEDLINE |
| أسماء مطبوعة: | Publication: New York, NY : American Institute of Physics Original Publication: Lancaster, Pa., American Institute of Physics. |
| مستخلص: | Community efforts in the computational molecular sciences (CMS) are evolving toward modular, open, and interoperable interfaces that work with existing community codes to provide more functionality and composability than could be achieved with a single program. The Quantum Chemistry Common Driver and Databases (QCDB) project provides such capability through an application programming interface (API) that facilitates interoperability across multiple quantum chemistry software packages. In tandem with the Molecular Sciences Software Institute and their Quantum Chemistry Archive ecosystem, the unique functionalities of several CMS programs are integrated, including CFOUR, GAMESS, NWChem, OpenMM, Psi4, Qcore, TeraChem, and Turbomole, to provide common computational functions, i.e., energy, gradient, and Hessian computations as well as molecular properties such as atomic charges and vibrational frequency analysis. Both standard users and power users benefit from adopting these APIs as they lower the language barrier of input styles and enable a standard layout of variables and data. These designs allow end-to-end interoperable programming of complex computations and provide best practices options by default. |
| References: | Chem Sci. 2017 Apr 1;8(4):3192-3203. (PMID: 28507695) J Chem Theory Comput. 2009 Oct 13;5(10):2619-28. (PMID: 26631777) J Chem Phys. 2004 Jun 22;120(24):11586-99. (PMID: 15268193) J Chem Inf Model. 2019 Nov 25;59(11):4814-4820. (PMID: 31600445) J Chem Phys. 2019 Oct 14;151(14):144103. (PMID: 31615262) J Chem Phys. 2020 May 14;152(18):184107. (PMID: 32414256) J Phys Chem A. 2014 Nov 20;118(46):10902-8. (PMID: 25329724) J Chem Phys. 2010 Apr 21;132(15):154104. (PMID: 20423165) J Chem Phys. 2016 Jun 7;144(21):214108. (PMID: 27276946) Sci Data. 2020 Sep 8;7(1):300. (PMID: 32901044) J Chem Phys. 2014 Feb 7;140(5):054302. (PMID: 24511935) J Chem Theory Comput. 2019 Feb 12;15(2):1317-1328. (PMID: 30511845) J Chem Inf Model. 2020 Jul 27;60(7):3408-3415. (PMID: 32568524) J Phys Condens Matter. 2017 Jul 12;29(27):273002. (PMID: 28323250) J Chem Phys. 2020 Mar 31;152(12):124109. (PMID: 32241148) J Comput Chem. 2006 Nov 30;27(15):1787-99. (PMID: 16955487) J Chem Phys. 2018 Nov 14;149(18):180901. (PMID: 30441927) J Chem Phys. 2012 Apr 21;136(15):154101. (PMID: 22519309) J Chem Inf Model. 2020 Apr 27;60(4):2126-2137. (PMID: 32267693) J Chem Phys. 2020 May 14;152(18):184102. (PMID: 32414274) J Chem Phys. 2004 Dec 15;121(23):11599-613. (PMID: 15634125) J Chem Phys. 2020 Apr 14;152(14):144107. (PMID: 32295355) J Chem Phys. 2017 Jul 21;147(3):034112. (PMID: 28734285) PLoS Comput Biol. 2017 Jul 26;13(7):e1005659. (PMID: 28746339) J Comput Chem. 2013 Oct 5;34(26):2284-92. (PMID: 24159627) J Chem Phys. 2020 Jun 14;152(22):224110. (PMID: 32534542) J Phys Chem Lett. 2016 Jun 16;7(12):2197-203. (PMID: 27203625) J Phys Chem Lett. 2017 Apr 6;8(7):1449-1457. (PMID: 28291362) J Comput Chem. 2008 Apr 15;29(5):839-45. (PMID: 17849392) J Phys Condens Matter. 2018 May 31;30(21):213001. (PMID: 29633964) J Chem Phys. 2007 Nov 28;127(20):204313. (PMID: 18052433) J Comput Chem. 2016 May 15;37(13):1230-7. (PMID: 26841135) J Chem Phys. 2020 Apr 21;152(15):154102. (PMID: 32321259) J Chem Theory Comput. 2018 Sep 11;14(9):4711-4721. (PMID: 30086225) J Chem Phys. 2020 May 14;152(18):184108. (PMID: 32414239) J Chem Phys. 2020 Jun 7;152(21):214108. (PMID: 32505146) |
| معلومات مُعتمدة: | P30 CA008748 United States CA NCI NIH HHS; R01 GM132386 United States GM NIGMS NIH HHS |
| تواريخ الأحداث: | Date Created: 20211202 Date Completed: 20211206 Latest Revision: 20221129 |
| رمز التحديث: | 20231215 |
| مُعرف محوري في PubMed: | PMC8614229 |
| DOI: | 10.1063/5.0059356 |
| PMID: | 34852489 |
| قاعدة البيانات: | MEDLINE |
Find this article in full text from Scitation. | تدمد: | 1089-7690 |
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| DOI: | 10.1063/5.0059356 |