José Manuel García de la Vega

14 papers Journal 14
YearRankTypeTitle / Venue / Authors
2022 J jnl
Generation of Basis Sets for Accurate Molecular Calculations: Application to Helium Atom and Dimer.
Comput.
Ignacio Ema, Guillermo Ramírez, Rafael López, José Manuel García de la Vega
2021 J jnl
Computational approaches to amino acid side-chain conformation using combined NMR theoretical and experimental results: leucine-67 in Desulfovibrio vulgaris flavodoxin.
Briefings Bioinform.
Jesús San Fabián, Salama Omar, José Manuel García de la Vega
2021 J jnl
Toward a Computational NMR Procedure for Modeling Dipeptide Side-Chain Conformation.
J. Chem. Inf. Model.
Jesús San Fabián, Ignacio Ema, Salama Omar, José Manuel García de la Vega
2019 J jnl
Efficient Evaluation of Molecular Electrostatic Potential in Large Systems.
Comput.
Rafael López, Frank Martinez, Ignacio Ema, José Manuel García de la Vega, Guillermo Ramírez
2019 J jnl
Undersampling: case studies of flaviviral inhibitory activities.
J. Comput. Aided Mol. Des.
Stephen J. Barigye, José Manuel García de la Vega, Juan A. Castillo-Garit
2017 J jnl
The role of errors related to DFT methods in calculations involving ion pairs of ionic liquids.
J. Comput. Chem.
Isabel Lage-Estebanez, Lourdes del Olmo, Rafael López, José Manuel García de la Vega
2016 J jnl
Predictions of Physicochemical Properties of Ionic Liquids with DFT.
Comput.
Karl Karu, Anton Ruzanov, Heigo Ers, Vladislav Ivanistsev, Isabel Lage-Estebanez, José Manuel García de la Vega
2016 J jnl
Relational Agreement Measures for Similarity Searching of Cheminformatic Data Sets.
IEEE ACM Trans. Comput. Biol. Bioinform.
Oscar Miguel Rivera-Borroto, José Manuel García de la Vega, Yovani Marrero-Ponce, Ricardo Grau
2013 J jnl
Electron density deformations provide new insights into the spectral shift of rhodopsins.
J. Comput. Chem.
Erix Wiliam Hernández-Rodríguez, Ana Lilian Montero-Alejo, Rafael López, Elsa Sánchez-García, Luis Alberto Montero-Cabrera, José Manuel García de la Vega
2011 J jnl
Comparison of Combinatorial Clustering Methods on Pharmacological Data Sets Represented by Machine Learning-Selected Real Molecular Descriptors.
J. Chem. Inf. Model.
Oscar Miguel Rivera-Borroto, Yovani Marrero-Ponce, José Manuel García de la Vega, Ricardo del Corazón Grau-Ábalo
2008 J jnl
Applying pattern recognition methods plus quantum and physico-chemical molecular descriptors to analyze the anabolic activity of structurally diverse steroids.
J. Comput. Chem.
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
2007 J jnl
On the molecular electron structure of three phosphinine-containing macrocycles.
J. Comput. Chem.
V. R. Ferro, Rafael López, Salama Omar, José Manuel García de la Vega
2003 J jnl
Polarized basis sets of Slater-type orbitals: H to Ne atoms.
J. Comput. Chem.
Ignacio Ema, José Manuel García de la Vega, Guillermo Ramírez, Rafael López, Jaime Fernández Rico, H. Meissner, J. Paldus
2001 J jnl
A theoretical approach to the influence of the macrocycle conformation on the molecular electronic structure in Mg-porphyrins.
J. Comput. Aided Mol. Des.
L. A. Poveda, V. R. Ferro, José Manuel García de la Vega, Raúl H. González-Jonte