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Jaime Rodríguez-Guerra
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2020 – today
- 2023
- [j4]Mercè Alemany-Chavarria, Jaime Rodríguez-Guerra
, Jean-Didier Maréchal
:
TALAIA: a 3D visual dictionary for protein structures. Bioinform. 39(8) (2023) - [i1]Peter K. Eastman, Raimondas Galvelis, Raúl P. Peláez, 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, Andrew C. Simmonett, Jason M. Swails, Ivy Zhang, John D. Chodera, Gianni De Fabritiis, Thomas E. Markland:
OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials. CoRR abs/2310.03121 (2023) - 2022
- [j3]Dominique Sydow
, Jaime Rodríguez-Guerra
, Andrea Volkamer
:
OpenCADD-KLIFS: A Python package to fetch kinase data from the KLIFS database. J. Open Source Softw. 7(69): 3951 (2022) - [j2]Dominique Sydow
, Jaime Rodríguez-Guerra
, Talia B. Kimber
, David Schaller
, Corey J. Taylor
, 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 Res. 50(W1): 753-760 (2022)
2010 – 2019
- 2019
- [j1]Dominique Sydow
, Michele Wichmann
, Jaime Rodríguez-Guerra
, Daria Goldmann
, Gregory A. Landrum
, Andrea Volkamer
:
TeachOpenCADD-KNIME: A Teaching Platform for Computer-Aided Drug Design Using KNIME Workflows. J. Chem. Inf. Model. 59(10): 4083-4086 (2019)
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