Jaime Rodríguez-Guerra Pedregal (Ivanka Savic, Jaime Rodriguez-Guerra, Jaime Rodríguez-Guerra, Jaime Rodrı Guez-Guerra)

Scopus Author ID ORCID

Publication Activity (10 Years)

Years Active: 2017-2023
Publications (10 Years): 19

Top Venues

The journal of physical chemistry. B

Journal of computational chemistry

Journal of chemical information and modeling

Accounts of chemical research

Charité Universitätsmedizin Berlin Institut für Physiologie

Universitat Autònoma de Barcelona (PHD)

This page only lists publications with an associated author ORCID identifier.

Affiliation History

Charité Universitätsmedizin Berlin Institut für Physiologie Mar 18 2019

Germany

Postdoc researcher :: AG Volkamer

Universitat Autònoma de Barcelona Dec 01 2018 - Mar 17 2019

Spain

PostDoc :: Chemistry

Institut Català d'Investigació Química Apr 09 2018 - Oct 08 2018

Spain

Research Assistant

Education History

Universitat Autònoma de Barcelona Apr 01 2015 - Sep 20 2018

Spain

PHD :: Departament de Química

Universitat Autònoma de Barcelona Oct 01 2013 - Sep 01 2014

Spain

MSC :: Bioscience

Publications

Peter Eastman, Raimondas Galvelis, Raul P Pelaez, Charlles R A Abreu, Stephen E Farr, Emilio Gallicchio, Anton Gorenko, Michael M Henry, Frank Hu, Jing Huang, Andreas Krämer, Julien Michel, Joshua A Mitchell, Vijay S Pande, João P G L M Rodrigues, Jaime Rodríguez-Guerra Pedregal, Andrew C Simmonett, Sukrit Singh, Jason Swails, Philip Turner, Yuanqing Wang, Ivy Zhang, John D Chodera, Gianni De Fabritiis, Thomas E Markland
OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials. The journal of physical chemistry. B 128 (1) (2023)
Peter Eastman, Raimondas Galvelis, Raul P Pelaez, Charlles R A Abreu, Stephen E Farr, Emilio Gallicchio, Anton Gorenko, Michael M Henry, Frank Hu, Jing Huang, Andreas Krämer, Julien Michel, Joshua A Mitchell, Vijay S Pande, João P G L M Rodrigues, Jaime Rodríguez-Guerra Pedregal, Andrew C Simmonett, Sukrit Singh, Jason Swails, Philip Turner, Yuanqing Wang, Ivy Zhang, John D Chodera, Gianni De Fabritiis, Thomas E Markland
OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials. The journal of physical chemistry. B 128 (1) (2023)
Peter Eastman, Raimondas Galvelis, Raul P Pelaez, Charlles R A Abreu, Stephen E Farr, Emilio Gallicchio, Anton Gorenko, Michael M Henry, Frank Hu, Jing Huang, Andreas Krämer, Julien Michel, Joshua A Mitchell, Vijay S Pande, João P G L M Rodrigues, Jaime Rodríguez-Guerra Pedregal, Andrew C Simmonett, Sukrit Singh, Jason Swails, Philip Turner, Yuanqing Wang, Ivy Zhang, John D Chodera, Gianni De Fabritiis, Thomas E Markland
OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials. The journal of physical chemistry. B 128 (1) (2023)
Peter Eastman, Raimondas Galvelis, Raul P Pelaez, Charlles R A Abreu, Stephen E Farr, Emilio Gallicchio, Anton Gorenko, Michael M Henry, Frank Hu, Jing Huang, Andreas Krämer, Julien Michel, Joshua A Mitchell, Vijay S Pande, João P G L M Rodrigues, Jaime Rodríguez-Guerra Pedregal, Andrew C Simmonett, Sukrit Singh, Jason Swails, Philip Turner, Yuanqing Wang, Ivy Zhang, John D Chodera, Gianni De Fabritiis, Thomas E Markland
OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials. The journal of physical chemistry. B 128 (1) (2023)
Peter Eastman, Raimondas Galvelis, Raul P Pelaez, Charlles R A Abreu, Stephen E Farr, Emilio Gallicchio, Anton Gorenko, Michael M Henry, Frank Hu, Jing Huang, Andreas Krämer, Julien Michel, Joshua A Mitchell, Vijay S Pande, João P G L M Rodrigues, Jaime Rodríguez-Guerra Pedregal, Andrew C Simmonett, Sukrit Singh, Jason Swails, Philip Turner, Yuanqing Wang, Ivy Zhang, John D Chodera, Gianni De Fabritiis, Thomas E Markland
OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials. The journal of physical chemistry. B (2023)
Peter Eastman, Raimondas Galvelis, Raul P Pelaez, Charlles R A Abreu, Stephen E Farr, Emilio Gallicchio, Anton Gorenko, Michael M Henry, Frank Hu, Jing Huang, Andreas Krämer, Julien Michel, Joshua A Mitchell, Vijay S Pande, João P G L M Rodrigues, Jaime Rodríguez-Guerra Pedregal, Andrew C Simmonett, Sukrit Singh, Jason Swails, Philip Turner, Yuanqing Wang, Ivy Zhang, John D Chodera, Gianni De Fabritiis, Thomas E Markland
OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials. The journal of physical chemistry. B 128 (1) (2023)
Peter Eastman, Raimondas Galvelis, Raul P Pelaez, Charlles R A Abreu, Stephen E Farr, Emilio Gallicchio, Anton Gorenko, Michael M Henry, Frank Hu, Jing Huang, Andreas Krämer, Julien Michel, Joshua A Mitchell, Vijay S Pande, João P G L M Rodrigues, Jaime Rodríguez-Guerra Pedregal, Andrew C Simmonett, Sukrit Singh, Jason Swails, Philip Turner, Yuanqing Wang, Ivy Zhang, John D Chodera, Gianni De Fabritiis, Thomas E Markland
OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials. The journal of physical chemistry. B (2023)
Peter Eastman, Raimondas Galvelis, Raul P Pelaez, Charlles R A Abreu, Stephen E Farr, Emilio Gallicchio, Anton Gorenko, Michael M Henry, Frank Hu, Jing Huang, Andreas Krämer, Julien Michel, Joshua A Mitchell, Vijay S Pande, João P G L M Rodrigues, Jaime Rodríguez-Guerra Pedregal, Andrew C Simmonett, Sukrit Singh, Jason Swails, Philip Turner, Yuanqing Wang, Ivy Zhang, John D Chodera, Gianni De Fabritiis, Thomas E Markland
OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials. The journal of physical chemistry. B 128 (1) (2023)
Dominique Sydow, Jaime Rodríguez-Guerra Pedregal, Talia B Kimber, David Schaller, Thorsten Stumpf, Yonghui Chen, Mareike Leja, Sakshi Misra, Michele Wichmann, Armin Ariamajd, Andrea Volkamer
TeachOpenCADD 2022: open source and FAIR Python pipelines to assist in structural bioinformatics and cheminformatics research. Nucleic acids research (2022)
Lur Alonso-Cotchico, Jaime Rodríguez-Guerra Pedregal, Agustí Lledos, Jean-Didier Maréchal
Molecular Modeling for Artificial Metalloenzyme Design and Optimization. Accounts of chemical research 53 (4) (2020)
Dominique Sydow, Michele Wichmann, Jaime Rodríguez-Guerra Pedregal, Daria Goldmann, Gregory A Landrum, Andrea Volkamer
TeachOpenCADD-KNIME: A Teaching Platform for Computer-Aided Drug Design Using KNIME Workflows. Journal of chemical information and modeling 59 (10) (2019)
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 Pedregal, José M Lluch, Jean-Didier Maréchal, Laura Masgrau, Maria Hrmova
Discovery of processive catalysis by an exo-hydrolase with a pocket-shaped active site. Nature communications 10 (1) (2019)
José-Emilio Sánchez-Aparicio, Giuseppe Sciortino, Daniel Viladrich Herrmannsdoerfer, Pablo Orenes Chueca, Jaime Rodríguez-Guerra Pedregal, Jean-Didier Maréchal
GPathFinder: Identification of Ligand-Binding Pathways by a Multi-Objective Genetic Algorithm. International journal of molecular sciences 20 (13) (2019)
Jaime Rodríguez-Guerra Pedregal, Pablo Gómez-Orellana, Jean-Didier Maréchal
ESIgen: Electronic Supporting Information Generator for Computational Chemistry Publications. Journal of chemical information and modeling 58 (3) (2018)
Jaime Rodríguez-Guerra Pedregal, Ignacio Funes-Ardoiz, Giuseppe Sciortino, José-Emilio Sánchez-Aparicio, Gregori Ujaque, Agustí Lledós, Jean-Didier Maréchal, Feliu Maseras
GARLEEK: Adding an extra flavor to ONIOM. Journal of computational chemistry 40 (2) (2018)
Jon I Mujika, Jaime Rodríguez-Guerra Pedregal, Xabier Lopez, Jesus M Ugalde, Luís Rodríguez-Santiago, Mariona Sodupe, Jean-Didier Maréchal
Elucidating the 3D structures of Al(iii)-Aβ complexes: a template free strategy based on the pre-organization hypothesis. Chemical science 8 (7) (2017)
Jaime Rodríguez-Guerra Pedregal, Giuseppe Sciortino, Jordi Guasp, Martí Municoy, Jean-Didier Maréchal
GaudiMM: A modular multi-objective platform for molecular modeling. Journal of computational chemistry 38 (24) (2017)
Giuseppe Sciortino, Jaime Rodríguez-Guerra Pedregal, Agustí Lledos, Eugenio Garribba, Jean-Didier Maréchal
Prediction of the interaction of metallic moieties with proteins: An update for protein-ligand docking techniques. Journal of computational chemistry 39 (1) (2017)
Amirhossein Manzouri, Jaime Rodríguez-Guerra Pedregal
Cerebral sex dimorphism and sexual orientation. Human brain mapping 39 (3) (2017)

Jaime Rodríguez-Guerra Pedregal.css-eqlu8i{font-size:small;padding-left:4px;} (Ivanka Savic, Jaime Rodriguez-Guerra, Jaime Rodríguez-Guerra, Jaime Rodrı Guez-Guerra)

Publication Activity (10 Years)

Top Topics

Top Venues

Jaime Rodríguez-Guerra Pedregal (Ivanka Savic, Jaime Rodriguez-Guerra, Jaime Rodríguez-Guerra, Jaime Rodrı Guez-Guerra)