José Manuel García de la Vega

Publication Activity (10 Years)

Years Active: 2008-2022
Publications (10 Years): 8

Top Topics

Fourier Transform

Protein Function

Similarity Search

Computational Approaches

Top Venues

J. Comput. Chem.

IEEE ACM Trans. Comput. Biol. Bioinform.

Briefings Bioinform.

Publications

Ignacio Ema, Guillermo Ramírez, Rafael López, José Manuel García de la Vega
Generation of Basis Sets for Accurate Molecular Calculations: Application to Helium Atom and Dimer. Comput. 10 (5) (2022)
Jesús San Fabián, Ignacio Ema, Salama Omar, José Manuel García de la Vega
Toward a Computational NMR Procedure for Modeling Dipeptide Side-Chain Conformation. J. Chem. Inf. Model. 61 (12) (2021)
Jesús San Fabián, Salama Omar, José Manuel García de la Vega
Computational approaches to amino acid side-chain conformation using combined NMR theoretical and experimental results: leucine-67 in Desulfovibrio vulgaris flavodoxin. Briefings Bioinform. 22 (5) (2021)
Stephen J. Barigye, José Manuel García de la Vega, Juan A. Castillo-Garit
Undersampling: case studies of flaviviral inhibitory activities. J. Comput. Aided Mol. Des. 33 (11) (2019)
Rafael López, Frank Martinez, Ignacio Ema, José Manuel García de la Vega, Guillermo Ramírez
Efficient Evaluation of Molecular Electrostatic Potential in Large Systems. Comput. 7 (4) (2019)
Isabel Lage-Estebanez, Lourdes del Olmo, Rafael López, José Manuel García de la Vega
The role of errors related to DFT methods in calculations involving ion pairs of ionic liquids. J. Comput. Chem. 38 (8) (2017)
Oscar Miguel Rivera-Borroto, José Manuel García de la Vega, Yovani Marrero-Ponce, Ricardo Grau
Relational Agreement Measures for Similarity Searching of Cheminformatic Data Sets. IEEE ACM Trans. Comput. Biol. Bioinform. 13 (1) (2016)
Karl Karu, Anton Ruzanov, Heigo Ers, Vladislav Ivanistsev, Isabel Lage-Estebanez, José Manuel García de la Vega
Predictions of Physicochemical Properties of Ionic Liquids with DFT. Comput. 4 (3) (2016)
Erix Wiliam Hernández-Rodríguez, Ana Lilian Montero-Alejo, Rafael López, Elsa Sánchez-García, Luis Alberto Montero-Cabrera, José Manuel García de la Vega
Electron density deformations provide new insights into the spectral shift of rhodopsins. J. Comput. Chem. 34 (28) (2013)
Oscar Miguel Rivera-Borroto, Yovani Marrero-Ponce, José Manuel García de la Vega, Ricardo del Corazón Grau-Ábalo
Comparison of Combinatorial Clustering Methods on Pharmacological Data Sets Represented by Machine Learning-Selected Real Molecular Descriptors. J. Chem. Inf. Model. 51 (12) (2011)
Yoanna María Alvarez-Ginarte, Yovani Marrero-Ponce, José Alberto Ruiz-García, Luis Alberto Montero-Cabrera, José Manuel García de la Vega, Pedro Noheda Marin, Rachel Crespo-Otero, Francisco Torrens Zaragoza, Ramón García-Domenech
Applying pattern recognition methods plus quantum and physico-chemical molecular descriptors to analyze the anabolic activity of structurally diverse steroids. J. Comput. Chem. 29 (3) (2008)