These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.


BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

117 related articles for article (PubMed ID: 37458314)

  • 1. NWChem: Recent and Ongoing Developments.
    Mejia-Rodriguez D; Aprà E; Autschbach J; Bauman NP; Bylaska EJ; Govind N; Hammond JR; Kowalski K; Kunitsa A; Panyala A; Peng B; Rehr JJ; Song H; Tretiak S; Valiev M; Vila FD
    J Chem Theory Comput; 2023 Oct; 19(20):7077-7096. PubMed ID: 37458314
    [TBL] [Abstract][Full Text] [Related]  

  • 2. From data to analysis: linking NWChem and Avogadro with the syntax and semantics of Chemical Markup Language.
    de Jong WA; Walker AM; Hanwell MD
    J Cheminform; 2013 May; 5(1):25. PubMed ID: 23705910
    [TBL] [Abstract][Full Text] [Related]  

  • 3. NWChem: Past, present, and future.
    Aprà E; Bylaska EJ; de Jong WA; Govind N; Kowalski K; Straatsma TP; Valiev M; van Dam HJJ; Alexeev Y; Anchell J; Anisimov V; Aquino FW; Atta-Fynn R; Autschbach J; Bauman NP; Becca JC; Bernholdt DE; Bhaskaran-Nair K; Bogatko S; Borowski P; Boschen J; Brabec J; Bruner A; Cauët E; Chen Y; Chuev GN; Cramer CJ; Daily J; Deegan MJO; Dunning TH; Dupuis M; Dyall KG; Fann GI; Fischer SA; Fonari A; Früchtl H; Gagliardi L; Garza J; Gawande N; Ghosh S; Glaesemann K; Götz AW; Hammond J; Helms V; Hermes ED; Hirao K; Hirata S; Jacquelin M; Jensen L; Johnson BG; Jónsson H; Kendall RA; Klemm M; Kobayashi R; Konkov V; Krishnamoorthy S; Krishnan M; Lin Z; Lins RD; Littlefield RJ; Logsdail AJ; Lopata K; Ma W; Marenich AV; Martin Del Campo J; Mejia-Rodriguez D; Moore JE; Mullin JM; Nakajima T; Nascimento DR; Nichols JA; Nichols PJ; Nieplocha J; Otero-de-la-Roza A; Palmer B; Panyala A; Pirojsirikul T; Peng B; Peverati R; Pittner J; Pollack L; Richard RM; Sadayappan P; Schatz GC; Shelton WA; Silverstein DW; Smith DMA; Soares TA; Song D; Swart M; Taylor HL; Thomas GS; Tipparaju V; Truhlar DG; Tsemekhman K; Van Voorhis T; Vázquez-Mayagoitia Á; Verma P; Villa O; Vishnu A; Vogiatzis KD; Wang D; Weare JH; Williamson MJ; Windus TL; Woliński K; Wong AT; Wu Q; Yang C; Yu Q; Zacharias M; Zhang Z; Zhao Y; Harrison RJ
    J Chem Phys; 2020 May; 152(18):184102. PubMed ID: 32414274
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Integral Equation Theory of Molecular Solvation Coupled with Quantum Mechanical/Molecular Mechanics Method in NWChem Package.
    Chuev GN; Valiev M; Fedotova MV
    J Chem Theory Comput; 2012 Apr; 8(4):1246-54. PubMed ID: 26596741
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs.
    Smith DGA; Lolinco AT; Glick ZL; Lee J; Alenaizan A; Barnes TA; Borca CH; Di Remigio R; Dotson DL; Ehlert S; Heide AG; Herbst MF; Hermann J; Hicks CB; Horton JT; Hurtado AG; Kraus P; Kruse H; Lee SJR; Misiewicz JP; Naden LN; Ramezanghorbani F; Scheurer M; Schriber JB; Simmonett AC; Steinmetzer J; Wagner JR; Ward L; Welborn M; Altarawy D; Anwar J; Chodera JD; Dreuw A; Kulik HJ; Liu F; Martínez TJ; Matthews DA; Schaefer HF; Šponer J; Turney JM; Wang LP; De Silva N; King RA; Stanton JF; Gordon MS; Windus TL; Sherrill CD; Burns LA
    J Chem Phys; 2021 Nov; 155(20):204801. PubMed ID: 34852489
    [TBL] [Abstract][Full Text] [Related]  

  • 6. From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape.
    Kowalski K; Bair R; Bauman NP; Boschen JS; Bylaska EJ; Daily J; de Jong WA; Dunning T; Govind N; Harrison RJ; Keçeli M; Keipert K; Krishnamoorthy S; Kumar S; Mutlu E; Palmer B; Panyala A; Peng B; Richard RM; Straatsma TP; Sushko P; Valeev EF; Valiev M; van Dam HJJ; Waldrop JM; Williams-Young DB; Yang C; Zalewski M; Windus TL
    Chem Rev; 2021 Apr; 121(8):4962-4998. PubMed ID: 33788546
    [TBL] [Abstract][Full Text] [Related]  

  • 7. iSPECTRON: A simulation interface for linear and nonlinear spectra with ab-initio quantum chemistry software.
    Segatta F; Nenov A; Nascimento DR; Govind N; Mukamel S; Garavelli M
    J Comput Chem; 2021 Apr; 42(9):644-659. PubMed ID: 33556195
    [TBL] [Abstract][Full Text] [Related]  

  • 8. First Principles Nonadiabatic Excited-State Molecular Dynamics in NWChem.
    Song H; Fischer SA; Zhang Y; Cramer CJ; Mukamel S; Govind N; Tretiak S
    J Chem Theory Comput; 2020 Oct; 16(10):6418-6427. PubMed ID: 32808780
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Promise and challenge of high-performance computing, with examples from molecular modelling.
    Dunning TH; Harrison RJ; Feller D; Xantheas SS
    Philos Trans A Math Phys Eng Sci; 2002 Jun; 360(1795):1079-105. PubMed ID: 12804267
    [TBL] [Abstract][Full Text] [Related]  

  • 10. iBIOMES Lite: summarizing biomolecular simulation data in limited settings.
    Thibault JC; Cheatham TE; Facelli JC
    J Chem Inf Model; 2014 Jun; 54(6):1810-9. PubMed ID: 24830957
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Combined quantum-mechanical molecular mechanics calculations with NWChem and AMBER: Excited state properties of green fluorescent protein chromophore analogue in aqueous solution.
    Pirojsirikul T; Götz AW; Weare J; Walker RC; Kowalski K; Valiev M
    J Comput Chem; 2017 Jul; 38(18):1631-1639. PubMed ID: 28470855
    [TBL] [Abstract][Full Text] [Related]  

  • 12. An automated framework for NMR chemical shift calculations of small organic molecules.
    Yesiltepe Y; Nuñez JR; Colby SM; Thomas DG; Borkum MI; Reardon PN; Washton NM; Metz TO; Teeguarden JG; Govind N; Renslow RS
    J Cheminform; 2018 Oct; 10(1):52. PubMed ID: 30367288
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Integration of the Rosetta suite with the python software stack via reproducible packaging and core programming interfaces for distributed simulation.
    Ford AS; Weitzner BD; Bahl CD
    Protein Sci; 2020 Jan; 29(1):43-51. PubMed ID: 31495995
    [TBL] [Abstract][Full Text] [Related]  

  • 14. An Ab Initio Multiple Cloning Method for Non-Adiabatic Excited-State Molecular Dynamics in NWChem.
    Song H; Freixas VM; Fernandez-Alberti S; White AJ; Zhang Y; Mukamel S; Govind N; Tretiak S
    J Chem Theory Comput; 2021 Jun; 17(6):3629-3643. PubMed ID: 34014085
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package.
    Epifanovsky E; Gilbert ATB; Feng X; Lee J; Mao Y; Mardirossian N; Pokhilko P; White AF; Coons MP; Dempwolff AL; Gan Z; Hait D; Horn PR; Jacobson LD; Kaliman I; Kussmann J; Lange AW; Lao KU; Levine DS; Liu J; McKenzie SC; Morrison AF; Nanda KD; Plasser F; Rehn DR; Vidal ML; You ZQ; Zhu Y; Alam B; Albrecht BJ; Aldossary A; Alguire E; Andersen JH; Athavale V; Barton D; Begam K; Behn A; Bellonzi N; Bernard YA; Berquist EJ; Burton HGA; Carreras A; Carter-Fenk K; Chakraborty R; Chien AD; Closser KD; Cofer-Shabica V; Dasgupta S; de Wergifosse M; Deng J; Diedenhofen M; Do H; Ehlert S; Fang PT; Fatehi S; Feng Q; Friedhoff T; Gayvert J; Ge Q; Gidofalvi G; Goldey M; Gomes J; González-Espinoza CE; Gulania S; Gunina AO; Hanson-Heine MWD; Harbach PHP; Hauser A; Herbst MF; Hernández Vera M; Hodecker M; Holden ZC; Houck S; Huang X; Hui K; Huynh BC; Ivanov M; Jász Á; Ji H; Jiang H; Kaduk B; Kähler S; Khistyaev K; Kim J; Kis G; Klunzinger P; Koczor-Benda Z; Koh JH; Kosenkov D; Koulias L; Kowalczyk T; Krauter CM; Kue K; Kunitsa A; Kus T; Ladjánszki I; Landau A; Lawler KV; Lefrancois D; Lehtola S; Li RR; Li YP; Liang J; Liebenthal M; Lin HH; Lin YS; Liu F; Liu KY; Loipersberger M; Luenser A; Manjanath A; Manohar P; Mansoor E; Manzer SF; Mao SP; Marenich AV; Markovich T; Mason S; Maurer SA; McLaughlin PF; Menger MFSJ; Mewes JM; Mewes SA; Morgante P; Mullinax JW; Oosterbaan KJ; Paran G; Paul AC; Paul SK; Pavošević F; Pei Z; Prager S; Proynov EI; Rák Á; Ramos-Cordoba E; Rana B; Rask AE; Rettig A; Richard RM; Rob F; Rossomme E; Scheele T; Scheurer M; Schneider M; Sergueev N; Sharada SM; Skomorowski W; Small DW; Stein CJ; Su YC; Sundstrom EJ; Tao Z; Thirman J; Tornai GJ; Tsuchimochi T; Tubman NM; Veccham SP; Vydrov O; Wenzel J; Witte J; Yamada A; Yao K; Yeganeh S; Yost SR; Zech A; Zhang IY; Zhang X; Zhang Y; Zuev D; Aspuru-Guzik A; Bell AT; Besley NA; Bravaya KB; Brooks BR; Casanova D; Chai JD; Coriani S; Cramer CJ; Cserey G; DePrince AE; DiStasio RA; Dreuw A; Dunietz BD; Furlani TR; Goddard WA; Hammes-Schiffer S; Head-Gordon T; Hehre WJ; Hsu CP; Jagau TC; Jung Y; Klamt A; Kong J; Lambrecht DS; Liang W; Mayhall NJ; McCurdy CW; Neaton JB; Ochsenfeld C; Parkhill JA; Peverati R; Rassolov VA; Shao Y; Slipchenko LV; Stauch T; Steele RP; Subotnik JE; Thom AJW; Tkatchenko A; Truhlar DG; Van Voorhis T; Wesolowski TA; Whaley KB; Woodcock HL; Zimmerman PM; Faraji S; Gill PMW; Head-Gordon M; Herbert JM; Krylov AI
    J Chem Phys; 2021 Aug; 155(8):084801. PubMed ID: 34470363
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Component-based integration of chemistry and optimization software.
    Kenny JP; Benson SJ; Alexeev Y; Sarich J; Janssen CL; McInnes LC; Krishnan M; Nieplocha J; Jurrus E; Fahlstrom C; Windus TL
    J Comput Chem; 2004 Nov; 25(14):1717-25. PubMed ID: 15362128
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Quantum supercharger library: hyper-parallelism of the Hartree-Fock method.
    Fernandes KD; Renison CA; Naidoo KJ
    J Comput Chem; 2015 Jul; 36(18):1399-409. PubMed ID: 25975763
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Proceedings of the Second Workshop on Theory meets Industry (Erwin-Schrödinger-Institute (ESI), Vienna, Austria, 12-14 June 2007).
    Hafner J
    J Phys Condens Matter; 2008 Feb; 20(6):060301. PubMed ID: 21693862
    [TBL] [Abstract][Full Text] [Related]  

  • 19. On the Efficient Evaluation of the Exchange Correlation Potential on Graphics Processing Unit Clusters.
    Williams-Young DB; de Jong WA; van Dam HJJ; Yang C
    Front Chem; 2020; 8():581058. PubMed ID: 33363105
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Perspective on the Current State-of-the-Art of Quantum Computing for Drug Discovery Applications.
    Blunt NS; Camps J; Crawford O; Izsák R; Leontica S; Mirani A; Moylett AE; Scivier SA; Sünderhauf C; Schopf P; Taylor JM; Holzmann N
    J Chem Theory Comput; 2022 Dec; 18(12):7001-7023. PubMed ID: 36355616
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 6.