المؤلفون: Melissa L. Boby, Daren Fearon, Matteo Ferla, Mihajlo Filep, Lizbé Koekemoer, Matthew C. Robinson, John D. Chodera, Alpha A. Lee, Nir London, Annette von Delft, Frank von Delft, Hagit Achdout, Anthony Aimon, Dominic S. Alonzi, Robert Arbon, Jasmin C. Aschenbrenner, Blake H. Balcomb, Elad Bar-David, Haim Barr, Amir Ben-Shmuel, James Bennett, Vitaliy A. Bilenko, Bruce Borden, Pascale Boulet, Gregory R. Bowman, Lennart Brewitz, Juliane Brun, Sarma BVNBS, Mark Calmiano, Anna Carbery, Daniel W. Carney, Emma Cattermole, Edcon Chang, Eugene Chernyshenko, Austin Clyde, Joseph E. Coffland, Galit Cohen, Jason C. Cole, Alessandro Contini, Lisa Cox, Tristan Ian Croll, Milan Cvitkovic, Steven De Jonghe, Alex Dias, Kim Donckers, David L. Dotson, Alice Douangamath, Shirly Duberstein, Tim Dudgeon, Louise E. Dunnett, Peter Eastman, Noam Erez, Charles J. Eyermann, Michael Fairhead, Gwen Fate, Oleg Fedorov, Rafaela S. Fernandes, Lori Ferrins, Richard Foster, Holly Foster, Laurent Fraisse, Ronen Gabizon, Adolfo García-Sastre, Victor O. Gawriljuk, Paul Gehrtz, Carina Gileadi, Charline Giroud, William G. Glass, Robert C. Glen, Itai Glinert, Andre S. Godoy, Marian Gorichko, Tyler Gorrie-Stone, Ed J. Griffen, Amna Haneef, Storm Hassell Hart, Jag Heer, Michael Henry, Michelle Hill, Sam Horrell, Qiu Yu Judy Huang, Victor D. Huliak, Matthew F. D. Hurley, Tomer Israely, Andrew Jajack, Jitske Jansen, Eric Jnoff, Dirk Jochmans, Tobias John, Benjamin Kaminow, Lulu Kang, Anastassia L. Kantsadi, Peter W. Kenny, J. L. Kiappes, Serhii O. Kinakh, Boris Kovar, Tobias Krojer, Van Ngoc Thuy La, Sophie Laghnimi-Hahn, Bruce A. Lefker, Haim Levy, Ryan M. Lithgo, Ivan G. Logvinenko, Petra Lukacik, Hannah Bruce Macdonald, Elizabeth M. MacLean, Laetitia L. Makower, Tika R. Malla, Peter G. Marples, Tatiana Matviiuk, Willam McCorkindale, Briana L. McGovern, Sharon Melamed, Kostiantyn P. Melnykov, Oleg Michurin, Pascal Miesen, Halina Mikolajek, Bruce F. Milne, David Minh, Aaron Morris, Garrett M. Morris, Melody Jane Morwitzer, Demetri Moustakas, Charles E. Mowbray, Aline M. Nakamura, Jose Brandao Neto, Johan Neyts, Luong Nguyen, Gabriela D. Noske, Vladas Oleinikovas, Glaucius Oliva, Gijs J. Overheul, C. David Owen, Ruby Pai, Jin Pan, Nir Paran, Alexander Matthew Payne, Benjamin Perry, Maneesh Pingle, Jakir Pinjari, Boaz Politi, Ailsa Powell, Vladimír Pšenák, Iván Pulido, Reut Puni, Victor L. Rangel, Rambabu N. Reddi, Paul Rees, St Patrick Reid, Lauren Reid, Efrat Resnick, Emily Grace Ripka, Ralph P. Robinson, Jaime Rodriguez-Guerra, Romel Rosales, Dominic A. Rufa, Kadi Saar, Kumar Singh Saikatendu, Eidarus Salah, David Schaller, Jenke Scheen, Celia A. Schiffer, Christopher J. Schofield, Mikhail Shafeev, Aarif Shaikh, Ala M. Shaqra, Jiye Shi, Khriesto Shurrush, Sukrit Singh, Assa Sittner, Peter Sjö, Rachael Skyner, Adam Smalley, Bart Smeets, Mihaela D. Smilova, Leonardo J. Solmesky, John Spencer, Claire Strain-Damerell, Vishwanath Swamy, Hadas Tamir, Jenny C. Taylor, Rachael E. Tennant, Warren Thompson, Andrew Thompson, Susana Tomásio, Charles W. E. Tomlinson, Igor S. Tsurupa, Anthony Tumber, Ioannis Vakonakis, Ronald P. van Rij, Laura Vangeel, Finny S. Varghese, Mariana Vaschetto, Einat B. Vitner, Vincent Voelz, Andrea Volkamer, Martin A. Walsh, Walter Ward, Charlie Weatherall, Shay Weiss, Kris M. White, Conor Francis Wild, Karolina D. Witt, Matthew Wittmann, Nathan Wright, Yfat Yahalom-Ronen, Nese Kurt Yilmaz, Daniel Zaidmann, Ivy Zhang, Hadeer Zidane, Nicole Zitzmann, Sarah N. Zvornicanin

المساهمون: M.L. Boby, D. Fearon, M. Ferla, M. Filep, L. Koekemoer, M.C. Robinson, J.D. Chodera, A.A. Lee, N. London, A. von Delft, F. von Delft, H. Achdout, A. Aimon, D.S. Alonzi, R. Arbon, J.C. Aschenbrenner, B.H. Balcomb, E. Bar-David, H. Barr, A. Ben-Shmuel, J. Bennett, V.A. Bilenko, B. Borden, P. Boulet, G.R. Bowman, L. Brewitz, J. Brun, S. Bvnb, M. Calmiano, A. Carbery, D.W. Carney, E. Cattermole, E. Chang, E. Chernyshenko, A. Clyde, J.E. Coffland, G. Cohen, J.C. Cole, A. Contini, L. Cox, T. Ian Croll, M. Cvitkovic, S. De Jonghe, A. Dia, K. Doncker, D.L. Dotson, A. Douangamath, S. Duberstein, T. Dudgeon, L.E. Dunnett, P. Eastman, N. Erez, C.J. Eyermann, M. Fairhead, G. Fate, O. Fedorov, R.S. Fernande, L. Ferrin, R. Foster, H. Foster, L. Fraisse, R. Gabizon, A. García-Sastre, V.O. Gawriljuk, P. Gehrtz, C. Gileadi, C. Giroud, W.G. Gla, R.C. Glen, I. Glinert, A.S. Godoy, M. Gorichko, T. Gorrie-Stone, E.J. Griffen, A. Haneef, S. Hassell Hart, J. Heer, M. Henry, M. Hill, S. Horrell, Q. Yu Judy Huang, V.D. Huliak, M.F.D. Hurley, T. Israely, A. Jajack, J. Jansen, E. Jnoff, D. Jochman, T. John, B. Kaminow, L. Kang, A.L. Kantsadi, P.W. Kenny, J.L. Kiappe, S.O. Kinakh, B. Kovar, T. Krojer, V. Ngoc Thuy La, S. Laghnimi-Hahn, B.A. Lefker

مصطلحات موضوعية: SARS-CoV-2, mPro, Open Science, Drug Discovery, COVID-19, Settore CHIM/06 - Chimica Organica, Settore CHIM/08 - Chimica Farmaceutica, Settore BIO/14 - Farmacologia

Relation: info:eu-repo/semantics/altIdentifier/pmid/37943932; info:eu-repo/semantics/altIdentifier/wos/WOS:001138596500002; volume:382; issue:6671; firstpage:1; lastpage:19; numberofpages:19; journal:SCIENCE; https://hdl.handle.net/2434/1016608; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85176431904

الاتاحة: https://hdl.handle.net/2434/1016608
https://doi.org/10.1126/science.abo7201
https://www.science.org/doi/10.1126/science.abo7201#editor-abstract

المؤلفون: Amić, Ana, Dimitrić Marković, Jasmina, Marković, Zoran, Milenkovic, Dejan, Milanović, Žiko, Antonijević, Marko, Cagardová, Denisa, Jaime Rodríguez-Guerra Pedregal

المصدر: Antioxidants

وصف الملف: application/pdf

Relation: https://scidar.kg.ac.rs/handle/123456789/13493; 2-s2.0-85113177253

الاتاحة: https://scidar.kg.ac.rs/handle/123456789/13493
https://doi.org/10.3390/antiox10081303

المؤلفون: Victor A. Streltsov, Sukanya Luang, Alys Peisley, Joseph N. Varghese, James R. Ketudat Cairns, Sebastien Fort, Marcel Hijnen, Igor Tvaroška, Ana Ardá, Jesús Jiménez-Barbero, Mercedes Alfonso-Prieto, Carme Rovira, Fernanda Mendoza, Laura Tiessler-Sala, José-Emilio Sánchez-Aparicio, Jaime Rodríguez-Guerra, José M. Lluch, Jean-Didier Maréchal, Laura Masgrau, Maria Hrmova

Relation: https://zenodo.org/communities/cicbiogune_repo; oai:zenodo.org:3301396

الاتاحة: https://doi.org/10.1038/s41467-019-09691-z

المؤلفون: Lur Alonso-Cotchico, Jaime Rodríguez-Guerra Pedregal, Agustí Lledós, Jean-Didier Maréchal

المصدر: Frontiers in Chemistry, Vol 7 (2019)

مصطلحات موضوعية: molecular modeling, artificial metalloenzymes, molecular dynamics, interactive analysis, cofactor binding, molecular plasticity, Chemistry, QD1-999

Relation: https://www.frontiersin.org/article/10.3389/fchem.2019.00211/full; https://doaj.org/toc/2296-2646; https://doaj.org/article/b118459fece246d88da20061533692e5

الاتاحة: https://doi.org/10.3389/fchem.2019.00211
https://doaj.org/article/b118459fece246d88da20061533692e5

المؤلفون: Giuseppe Sciortino, Eugenio Garribba, Jaime Rodríguez-Guerra Pedregal, Jean-Didier Maréchal

المصدر: ACS Omega, Vol 4, Iss 2, Pp 3726-3731 (2019)

مصطلحات موضوعية: Chemistry, QD1-999

Relation: http://dx.doi.org/10.1021/acsomega.8b03457; https://doaj.org/toc/2470-1343; https://doaj.org/article/1e97cf79e82945da9164711ecc91cc86

الاتاحة: https://doi.org/10.1021/acsomega.8b03457
https://doaj.org/article/1e97cf79e82945da9164711ecc91cc86

المؤلفون: Dominique Sydow, Jaime Rodríguez-Guerra, Talia B. Kimber, Armin Ariamajd, AndreaVolkamer, David Schaller, SAKSHI MISRA, Mareike Leja, corey-taylor, yonghui-cc, Aryan Shukla, morgeral, Greg Landrum, Ross Johnstone, Albert J. Kooistra, Alex Remedios, Andrew Wilkinson, Rafael, Thomas Holder, Richard Gowers

Relation: https://github.com/volkamerlab/teachopencadd/tree/2022.09.1; https://zenodo.org/communities/volkamerlab; https://doi.org/10.5281/zenodo.1486226; https://doi.org/10.5281/zenodo.7497932; oai:zenodo.org:7497932

الاتاحة: https://doi.org/10.5281/zenodo.7497932

المؤلفون: Jeff Wagner, Matt Thompson, David L. Mobley, John Chodera, Caitlin Bannan, Andrea Rizzi, trevorgokey, David Dotson, Jaime Rodríguez-Guerra, Josh A. Mitchell, Camila, Pavan Behara, Christopher Bayly, JoshHorton, Iván Pulido, Victoria Lim, Sukanya Sasmal, Lily Wang, SimonBoothroyd, Andrew Dalke, Daniel Smith, Josh Horton, Lee-Ping Wang, Ziyuan Zhao, Yutong Zhao

Relation: https://github.com/openforcefield/openff-toolkit/tree/0.12.0; https://doi.org/10.5281/zenodo.597754; https://doi.org/10.5281/zenodo.7506404; oai:zenodo.org:7506404

الاتاحة: https://doi.org/10.5281/zenodo.7506404

المؤلفون: Peter Eastman, Jason Swails, John Chodera, Robert T. McGibbon, Andy Simmonett, Michael Sherman, Lee-Ping Wang, Rafal Wiewiora, Charlles Abreu, Saurabh Belsare, Yutong Zhao, Kyle Beauchamp, Chaya Stern, João Rodrigues, Joy Ku, Sam Mikes, Marc Marí, Jing Huang, Michael J. Schnieders, Thomas Trummer, Andreas Krämer, Chengwen Liu, Justin MacCallum, M J Harvey, Jaime Rodríguez-Guerra, Zheng GONG, Matthew Harrigan, Mike Henry, Sunhwan Jo, Christian Schwantes

Relation: https://github.com/openmm/openmm/tree/8.0.0rc1; https://doi.org/10.5281/zenodo.591297; https://doi.org/10.5281/zenodo.7545832; oai:zenodo.org:7545832

الاتاحة: https://doi.org/10.5281/zenodo.7545832

المؤلفون: Universitat Rovira i Virgili, Moran-Gonzalez, Lucia; Pedregal, Jaime Rodriguez-Guerra; Besora, Maria; Maseras, Feliu

المصدر: European Journal Of Inorganic Chemistry; 10.1002/ejic.202100932; European Journal Of Inorganic Chemistry. 2022 (3):

مصطلحات الفهرس: Chemistry, Inorganic & Nuclear,Inorganic Chemistry, Total energies, Set model chemistry, Nhc ligands, N-heterocyclic carbenes, Metal-ligand bond, Hidden descriptors, Density functional calculations, Catalysis, Bond dissociation energy, Química, Medicina i, Materiais, Interdisciplinar, Inorganic chemistry, Farmacia, Engenharias iii, Engenharias ii, Ciências biológicas ii, Ciências biológicas i, Chemistry, inorganic & nuclear, Astronomia / física, Journal Publications

URL: http://hdl.handle.net/20.500.11797/imarina9241818

المؤلفون: Feliu Maseras, Maria Besora, Lucía Morán-González, Jaime Rodriguez-Guerra Pedregal

المصدر: European Journal of Inorganic Chemistry. 2022

مصطلحات موضوعية: Inorganic Chemistry, Matrix (mathematics), Chemistry, Computational chemistry, Binding properties, Bond-dissociation energy

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::d7d124c5b51c7f4895c78bc421c93b21
https://doi.org/10.1002/ejic.202100932

المؤلفون: Jeff Wagner, Matt Thompson, David L. Mobley, John Chodera, Caitlin Bannan, Andrea Rizzi, trevorgokey, David Dotson, Jaime Rodríguez-Guerra, Josh A. Mitchell, Camila, Pavan Behara, Christopher Bayly, JoshHorton, Nathan M. Lim, Iván Pulido, Victoria Lim, Sukanya Sasmal, Lily Wang, SimonBoothroyd, Andrew Dalke, Daniel Smith, Josh Horton, Lee-Ping Wang, Ziyuan Zhao, Yutong Zhao

Relation: https://github.com/openforcefield/openff-toolkit/tree/0.11.4; https://doi.org/10.5281/zenodo.597754; https://doi.org/10.5281/zenodo.7320001; oai:zenodo.org:7320001

الاتاحة: https://doi.org/10.5281/zenodo.7320001

المؤلفون: Jeff Wagner, Matt Thompson, David L. Mobley, John Chodera, Caitlin Bannan, Andrea Rizzi, trevorgokey, David Dotson, Jaime Rodríguez-Guerra, Josh A. Mitchell, Camila, Pavan Behara, Christopher Bayly, JoshHorton, Nathan M. Lim, Iván Pulido, Victoria Lim, Sukanya Sasmal, Lily Wang, SimonBoothroyd, Andrew Dalke, Daniel Smith, Josh Horton, Lee-Ping Wang, Yutong Zhao

Relation: https://github.com/openforcefield/openff-toolkit/tree/0.11.1; https://doi.org/10.5281/zenodo.597754; https://doi.org/10.5281/zenodo.7108774; oai:zenodo.org:7108774

الاتاحة: https://doi.org/10.5281/zenodo.7108774

المؤلفون: Michael Shirts, Kyle Beauchamp, Levi Naden, John Chodera, Jaime Rodríguez-Guerra, Stefano Martiniani, Chaya Stern, Mike Henry, Josh Fass, Richard Gowers, Robert T. McGibbon, Bradley Dice, Chris Jones, David Dotson, Tucker Burgin

Relation: https://github.com/choderalab/pymbar/tree/3.1; https://doi.org/10.5281/zenodo.596220; https://doi.org/10.5281/zenodo.6940861; oai:zenodo.org:6940861

الاتاحة: https://doi.org/10.5281/zenodo.6940861

المؤلفون: Nicholas Sofroniew, Talley Lambert, Juan Nunez-Iglesias, Kira Evans, Grzegorz Bokota, Matthias Bussonnier, Gonzalo Peña-Castellanos, Philip Winston, Kevin Yamauchi, Draga Doncila Pop, alisterburt, Pam, Ziyang Liu, Ahmet Can Solak, Lorenzo Gaifas, Genevieve Buckley, Andy Sweet, Gregory Lee, Jaime Rodríguez-Guerra, Jordão Bragantini, Nathan Clack, Melissa Weber Mendonça, Lukasz Migas, Volker Hilsenstein, Robert Haase, Hector, Jeremy Freeman, Peter Boone, Alan R Lowe, Christoph Gohlke

Relation: https://github.com/napari/napari/tree/v0.4.15rc3; https://doi.org/10.5281/zenodo.3555620; https://doi.org/10.5281/zenodo.6339787; oai:zenodo.org:6339787

الاتاحة: https://doi.org/10.5281/zenodo.6339787

المؤلفون: Peter Eastman, Jason Swails, John Chodera, Robert T. McGibbon, Andy Simmonett, Michael Sherman, Lee-Ping Wang, Rafal Wiewiora, Charlles R. A. Abreu, Saurabh Belsare, Yutong Zhao, Kyle Beauchamp, Chaya Stern, João Rodrigues, Joy Ku, Sam Mikes, Marc Marí, Jing Huang, Michael J. Schnieders, Thomas Trummer, Andreas Krämer, Chengwen Liu, Justin MacCallum, M J Harvey, Jaime Rodríguez-Guerra, Zheng GONG, Matthew Harrigan, Sunhwan Jo, Christian Schwantes, David Clark

Relation: https://github.com/openmm/openmm/tree/8.0.0beta; https://doi.org/10.5281/zenodo.591297; https://doi.org/10.5281/zenodo.7232654; oai:zenodo.org:7232654

الاتاحة: https://doi.org/10.5281/zenodo.7232654

المؤلفون: Dominique Sydow, Jaime Rodríguez-Guerra, Talia B. Kimber, Armin Ariamajd, AndreaVolkamer, David Schaller, SAKSHI MISRA, Mika-Le, corey-taylor, yonghui-cc, morgeral, Greg Landrum, Ross Johnstone, Alex Remedios, Andrew Wilkinson, Rafael, Thomas Holder, Richard Gowers

Relation: https://github.com/volkamerlab/teachopencadd/tree/2021.12.2; https://zenodo.org/communities/volkamerlab; https://doi.org/10.5281/zenodo.1486226; https://doi.org/10.5281/zenodo.6667192; oai:zenodo.org:6667192

الاتاحة: https://doi.org/10.5281/zenodo.6667192

المؤلفون: Talley Lambert, Hanjin Liu, Genevieve Buckley, Grzegorz Bokota, David Stansby, Hagai Har-Gil, Juan Nunez-Iglesias, Martin Weigert, aeisenbarth, Gabriel Selzer, Guillaume Gay, Jaime Rodríguez-Guerra, Lorenzo Gaifas, Mark Harfouche, Nicholas Sofroniew, Peter Sobolewski, Robert Haase, Uwe Schmidt

Relation: https://github.com/pyapp-kit/magicgui/tree/v0.6.1; https://doi.org/10.5281/zenodo.7250763; https://doi.org/10.5281/zenodo.7335174; oai:zenodo.org:7335174

الاتاحة: https://doi.org/10.5281/zenodo.7335174

المؤلفون: Jeff Wagner, Matt Thompson, David L. Mobley, John Chodera, Caitlin Bannan, Andrea Rizzi, trevorgokey, David Dotson, Jaime Rodríguez-Guerra, Josh A. Mitchell, Camila, Pavan Behara, Christopher Bayly, JoshHorton, Nathan M. Lim, Iván Pulido, Victoria Lim, Sukanya Sasmal, Lily Wang, SimonBoothroyd, Andrew Dalke, Daniel Smith, Josh Horton, Lee-Ping Wang, Yutong Zhao

Relation: https://github.com/openforcefield/openff-toolkit/tree/0.11.0; https://doi.org/10.5281/zenodo.597754; https://doi.org/10.5281/zenodo.7036207; oai:zenodo.org:7036207

الاتاحة: https://doi.org/10.5281/zenodo.7036207

المؤلفون: Guilian Luchini, Robert Paton, Juanvi Alegre-Requena, Jaime Rodríguez-Guerra, Eric Berquist, JingTao Chen, IFunes, Julia Velmiskina, froessler, Heather Mayes, Shree Sowndarya Santhanalakkshmi Vejaykummar, sibo

Relation: https://github.com/patonlab/GoodVibes/tree/v3.2; https://doi.org/10.5281/zenodo.595246; https://doi.org/10.5281/zenodo.6977304; oai:zenodo.org:6977304

الاتاحة: https://doi.org/10.5281/zenodo.6977304

المؤلفون: Owen Madin, SimonBoothroyd, Jeff Wagner, Jeffry Setiadi, Matt Thompson, Jaime Rodríguez-Guerra, Lily Wang, David Dotson, Josh Horton, Pavan Behara

Relation: https://github.com/openforcefield/openff-evaluator/tree/v0.3.10; https://doi.org/10.5281/zenodo.3406479; https://doi.org/10.5281/zenodo.6484819; oai:zenodo.org:6484819

الاتاحة: https://doi.org/10.5281/zenodo.6484819