المؤلفون: Medrano, Francisco Javier, De la Hoz-Rodríguez, Sergio, Martí, Sergio, Arafet, Kemel, Schirmeister, Tanja, Hammerschmidt, Stefan, Müller, Christin, González-Martínez, Águeda, Santillana, Elena, Ziebuhr, John, Romero, Antonio, Zimmer, Collin, Welder, Annabelle, Zimmermann, Robert, Lodola, Alessio, Świderek, Katarzyna, Moliner, Vicent, González, Florenci

المساهمون: Consejo Superior de Investigaciones Científicas (España), Ministerio de Ciencia e Innovación (España), Generalitat Valenciana, Universidad Jaime I, University Medical Center Giessen and Marburg, Von Behring-Röntgen-Stiftung, Deutsche Forschungsgemeinschaſt, Medrano, Francisco Javier, De la Hoz-Rodríguez, Sergio, Martí, Sergio, Arafet, Kemel, Schirmeister, Tanja, Hammerschmidt, Stefan, Müller, Christin, Santillana, Elena, Ziebuhr, John, Romero, Antonio, Zimmer, Collin, Lodola, Alessio, Świderek, Katarzyna, Moliner, Vicent, González, Florenci

Relation: #PLACEHOLDER_PARENT_METADATA_VALUE#; info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2021-123332OB-C21/ES/BIOCATALISIS COMPUTACIONAL: UNA APROXIMACION AL DISEÑO RACIONAL DE INHIBIDORES ENZIMATICOS Y BIOCATALIZADORES CON APLICACIONES EN BIOMEDICINA/; info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2019-107098RJ-I00/ES/ESTUDIOS COMPUTACIONALES DEL MECANISMO Y LA INHIBICION DE LA PROTEOLISIS ENZIMATICA COMO ENFOQUE COMPLEMENTARIO DEL MUNDO DEL DESCUBRIMIENTO MODERNO DE FARMACOS/; Publisher's version; https://doi.org/10.1038/s42004-024-01104-7; Sí; Communications Chemistry 7:15 (2024); http://hdl.handle.net/10261/347099

الاتاحة: http://hdl.handle.net/10261/347099
https://doi.org/10.1038/s42004-024-01104-7

المؤلفون: Kholodar, Svetlana A, Finer-Moore, Janet S, Świderek, Katarzyna, Arafet, Kemel, Moliner, Vicent, Stroud, Robert M, Kohen, Amnon

المصدر: Biochemistry. 60(16)

مصطلحات موضوعية: Biochemistry and Cell Biology, Biological Sciences, Thymidylate Synthase, Crystallography, X-Ray, Tetrahydrofolates, Deoxyuracil Nucleotides, Models, Molecular, Protein Conformation, Catalytic Domain, Molecular Dynamics Simulation, Thymidine Monophosphate, Medicinal and Biomolecular Chemistry, Medical Biochemistry and Metabolomics, Biochemistry & Molecular Biology, Biochemistry and cell biology, Medical biochemistry and metabolomics, Medicinal and biomolecular chemistry

وصف الملف: application/pdf

URL الوصول: https://escholarship.org/uc/item/4c48t870
https://escholarship.org/content/qt4c48t870/qt4c48t870.pdf

المؤلفون: Świderek, Katarzyna, Martí, Sergio, Arafet, Kemel, Moliner, Vicent

المساهمون: Ministerio de Ciencia, Innovación y Universidades, Universitat Jaume I, Generalitat Valenciana, Ministerio de Ciencia e Innovación, European Social Fund

المصدر: Faraday Discussions ; volume 252, page 323-340 ; ISSN 1359-6640 1364-5498

الاتاحة: https://doi.org/10.1039/d4fd00022f
http://pubs.rsc.org/en/content/articlepdf/2024/FD/D4FD00022F

المؤلفون: Arafet, Kemel, Scalvini, Laura, Galvani, Francesca, Martí, Sergio, Moliner, Vicent, Mor, Marco, Lodola, Alessio

المساهمون: Arafet, Kemel, Scalvini, Laura, Galvani, Francesca, Martí, Sergio, Moliner, Vicent, Mor, Marco, Lodola, Alessio

Relation: volume:63; issue:4; firstpage:1301; lastpage:1312; numberofpages:12; journal:JOURNAL OF CHEMICAL INFORMATION AND MODELING; https://hdl.handle.net/11381/2940673

الاتاحة: https://hdl.handle.net/11381/2940673
https://doi.org/10.1021/acs.jcim.2c01586

المؤلفون: Medrano, Francisco Javier, De la Hoz-Rodríguez, Sergio, Martí, Sergio, Arafet, Kemel, Schirmeister, Tanja, Hammerschmidt, Stefan, Müller, Christin, González-Martínez, Águeda, Santillana, Elena, Ziebuhr, John, Romero, Antonio, Lodola, Alessio, Świderek, Katarzyna, Moliner, Vicent, González, Florenci

المساهمون: Consejo Superior de Investigaciones Científicas (España), Ministerio de Ciencia e Innovación (España), Generalitat Valenciana, ESRF Synchrotron, ALBA Synchrotron, Universidad Jaime I, Medrano, Francisco Javier, De la Hoz-Rodríguez, Sergio, Martí, Sergio, Arafet, Kemel, Schirmeister, Tanja, Hammerschmidt, Stefan, Müller, Christin, Santillana, Elena, Ziebuhr, John, Romero, Antonio, Lodola, Alessio, Świderek, Katarzyna, Moliner, Vicent, González, Florenci

Relation: Preprint; Sí; http://hdl.handle.net/10261/307523

الاتاحة: http://hdl.handle.net/10261/307523

المؤلفون: Arafet, Kemel, Royo, Santiago, Schirmeister, Tanja, Barthels, Fabian, González, Florenci V., Moliner, Vicent

المساهمون: Generalitat Valenciana, Ministerio de Ciencia, Innovación y Universidades, Universitat Jaume I, European Regional Development Fund

المصدر: ACS Catalysis ; volume 13, issue 9, page 6289-6300 ; ISSN 2155-5435 2155-5435

الاتاحة: http://dx.doi.org/10.1021/acscatal.3c01035
https://pubs.acs.org/doi/pdf/10.1021/acscatal.3c01035

المؤلفون: Medrano, Francisco J., de la Hoz-Rodríguez, Sergio, Martí, Sergio, Arafet, Kemel, Schirmeister, Tanja, Hammerschmidt, Stefan J., Müller, Christin, González-Martínez, Águeda, Santillana, Elena, Ziebuhr, John, Romero, Antonio, Zimmer, Collin, Weldert, Annabelle, Zimmermann, Robert, Lodola, Alessio, Świderek, Katarzyna, Moliner, Vicent, González, Florenci V.

Relation: https://doi.org/10.5281/zenodo.10066287; https://doi.org/10.5281/zenodo.10066288; oai:zenodo.org:10066288

الاتاحة: https://doi.org/10.5281/zenodo.10066288

المؤلفون: Arafet, Kemel, González, Florenci V., Moliner, Vicent

المساهمون: Ministerio de Ciencia, Innovación y Universidades, Generalitat Valenciana, Universitat Jaume I

المصدر: Chemistry – A European Journal ; volume 27, issue 39, page 10142-10150 ; ISSN 0947-6539 1521-3765

الاتاحة: http://dx.doi.org/10.1002/chem.202100892
https://onlinelibrary.wiley.com/doi/pdf/10.1002/chem.202100892
https://onlinelibrary.wiley.com/doi/full-xml/10.1002/chem.202100892

المؤلفون: Arafet, Kemel, Serrano-Aparicio, Natalia, Lodola, Alessio, Mulholland, Adrian J., González, Florenci V., Świderek, Katarzyna, Moliner, Vicent

المساهمون: Generalitat Valenciana, Universitat Jaume I, Engineering and Physical Sciences Research Council, British Society for Antimicrobial Chemotherapy, Ministerio de Ciencia, Innovación y Universidades, Ministerio de Economía y Competitividad

المصدر: Chemical Science ; volume 12, issue 4, page 1433-1444 ; ISSN 2041-6520 2041-6539

الاتاحة: http://dx.doi.org/10.1039/d0sc06195f
http://pubs.rsc.org/en/content/articlepdf/2021/SC/D0SC06195F

المؤلفون: Boneta, Sergio, Arafet, Kemel, Moliner, Vicent

المساهمون: Generalitat Valenciana, Universitat Jaume I, Ministerio de Ciencia e Innovaci??n

المصدر: Journal of Chemical Information and Modeling ; volume 61, issue 6, page 3041-3051 ; ISSN 1549-9596 1549-960X

الاتاحة: http://dx.doi.org/10.1021/acs.jcim.1c00394
https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.1c00394

المؤلفون: Martí, Sergio, Arafet, Kemel, Lodola, Alessio, Mulholland, Adrian J., Świderek, Katarzyna, Moliner, Vicent

المساهمون: Engineering and Physical Sciences Research Council, Generalitat Valenciana, Ministerio de Ciencia, Innovaci??n y Universidades, Universitat Jaume I

المصدر: ACS Catalysis ; volume 12, issue 1, page 698-708 ; ISSN 2155-5435 2155-5435

الاتاحة: http://dx.doi.org/10.1021/acscatal.1c04661
https://pubs.acs.org/doi/pdf/10.1021/acscatal.1c04661

المؤلفون: Arafet, Kemel, González, Florenci V., Moliner, Vicent

المصدر: Chemistry – A European Journal ; volume 26, issue 9, page 1891-1891 ; ISSN 0947-6539 1521-3765

الاتاحة: http://dx.doi.org/10.1002/chem.201905164
https://api.wiley.com/onlinelibrary/tdm/v1/articles/10.1002%2Fchem.201905164
https://onlinelibrary.wiley.com/doi/pdf/10.1002/chem.201905164
https://onlinelibrary.wiley.com/doi/full-xml/10.1002/chem.201905164

المؤلفون: Arafet, Kemel, Świderek, Katarzyna, Moliner, Vicent

المساهمون: Universitat Jaume I, European Regional Development Fund, Ministerio de Econom?a y Competitividad

المصدر: ACS Omega ; volume 3, issue 12, page 18613-18622 ; ISSN 2470-1343 2470-1343

الاتاحة: http://dx.doi.org/10.1021/acsomega.8b03010
http://pubs.acs.org/doi/pdf/10.1021/acsomega.8b03010
https://pubs.acs.org/doi/pdf/10.1021/acsomega.8b03010

المؤلفون: Arafet, Kemel, Serrano-Aparicio, Natalia, Lodola, Alessio, Mulholland, Adrian J., González, Florenci V., Świderek, Katarzyna, Moliner, Vicent

المساهمون: This work was supported by the Spanish Ministerio de Ciencia, Innovación y Universidades (Grant PGC2018-094852-B-C21 and PID2019-107098RJ-I00), Generalitat Valenciana (Grant AICO/2019/195 and SEJI/2020/007) Universitat Jaume I (UJI B2017-31, UJI B2018-41, UJI-A2019-04 and SomUJIContraCovid crowdfunding campaign), KŚ thanks the Spanish Ministerio de Ciencia, Innovación y Universidades for a Juan de la Cierva – Incorporación (ref. IJCI-2016-27503) contract. K. A. thanks Universitat Jaume I (POSDOC-A/2018/30) and Generalitat Valenciana (APOSTD/2020/015) for post-doctoral contracts. NS thanks the MINECO for doctoral FPI grant (BES-2016-078029). The authors thankfully acknowledge the computer resources at Pirineus and the technical support provided at Pirineus and by Barcelona Supercomputing Center (QSB-2020-2-0004), as well as the local computational resources of the Servei d’Informàtica of Universitat Jaume I. AJM thanks EPSRC for support (CCP-BioSim, grant number EP/M022609/1) and also the British Society for Antimicrobial Chemotherapy (grant number BSAC-COVID-30).

المصدر: Repositori Universitat Jaume I
Universitat Jaume I
Chemical Science

مصطلحات موضوعية: Protease, medicine.diagnostic_test, 010405 organic chemistry, SARS-CoV-2, Stereochemistry, Chemistry, medicine.medical_treatment, Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), Proteolysis, COVID-19, Energy landscape, General Chemistry, 010402 general chemistry, 01 natural sciences, 0104 chemical sciences, QM/MM, Molecular dynamics, main protease, Covalent bond, medicine, Michael reaction

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::aa074f10bc5209d143db31241be9ffa0
https://doi.org/10.26434/chemrxiv.12941819.v1

المؤلفون: Kohen, Amnon, Kohen, Amnon, Kholodar, Svetlana, Finer-Moore, Janet, Świderek, Katarzyna, Arafet, Kemel, Moliner, Vicent, Stroud, Robert

المصدر: Biochemistry; vol 60, iss 16

مصطلحات الفهرس: Catalytic Domain, Crystallography, X-Ray, Kinetics, Models, Molecular, Thymidylate Synthase, article

URL: https://escholarship.org/uc/item/4c48t870
https://escholarship.org/

المؤلفون: Marti, Sergio, Arafet, Kemel, Lodola, Alessio, Mulholland, Adrian, Swiderek, Katarzyna, Moliner, Vicent

الاتاحة: http://dx.doi.org/10.33774/chemrxiv-2021-590p0
https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/611191a77117505ba2e5f651/original/impact-of-warhead-modulations-on-the-covalent-inhibition-of-sars-co-v-2-mpro-explored-by-qm-mm-simulations.pdf

المؤلفون: Arafet, Kemel, González, Florenci V., Moliner, Vicent

المساهمون: Ministerio de Ciencia, Innovación y Universidades, Universitat Jaume I, Generalitat Valenciana

المصدر: Chemistry – A European Journal ; volume 26, issue 9, page 2002-2012 ; ISSN 0947-6539 1521-3765

الاتاحة: http://dx.doi.org/10.1002/chem.201904513
https://api.wiley.com/onlinelibrary/tdm/v1/articles/10.1002%2Fchem.201904513
https://onlinelibrary.wiley.com/doi/pdf/10.1002/chem.201904513
https://onlinelibrary.wiley.com/doi/full-xml/10.1002/chem.201904513

المؤلفون: Martí, Sergio, Arafet, Kemel, Lodola, Alessio, Mulholland, Adrian J., Świderek, Katarzyna, Moliner, Vicent

المصدر: ACS Catalysis; 1/7/2022, Vol. 12 Issue 1, p698-708, 11p

المؤلفون: Arafet, Kemel, Serrano-Aparicio, Natalia, Lodola, Alessio, Mulholland, Adrian J., González, Florenci V., Świderek, Katarzyna, Moliner, Vicent

المصدر: Chemical Science; 1/28/2021, Vol. 12 Issue 4, p1433-1444, 12p

المؤلفون: Arafet, Kemel, Ferrer, Silvia, González, Florenci V., Moliner, Vicent

المساهمون: Universitat Jaume I, Generalitat Valenciana, Ministerio de Economía y Competitividad

المصدر: Physical Chemistry Chemical Physics ; volume 19, issue 20, page 12740-12748 ; ISSN 1463-9076 1463-9084

الاتاحة: http://dx.doi.org/10.1039/c7cp01726j
http://pubs.rsc.org/en/content/articlepdf/2017/CP/C7CP01726J