J. M. García de la Vega

发表

Applying pattern recognition methods plus quantum and physico‐chemical molecular descriptors to analyze the anabolic activity of structurally diverse steroids

Yoanna María Alvarez-Ginarte, Yovani Marrero-Ponce, José Alberto Ruiz-García, 2008, J. Comput. Chem..

Analysis of the Electronic Density as a Support of the Concepts of Empirical Structural Chemistry

Rafael López, J. M. García de la Vega, J. R. Alvarez Collado, 1989 .

Polarized basis sets of Slater‐type orbitals: H to Ne atoms

Rafael López, Jaime Fernández Rico, Guillermo Ramírez, 2003, J. Comput. Chem..

A theoretical approach to the influence of the macrocycle conformation on the molecular electronic structure in Mg-porphyrins

J. M. García de la Vega, L. A. Poveda, V. R. Ferro, 2001, J. Comput. Aided Mol. Des..

Comparison of Combinatorial Clustering Methods on Pharmacological Data Sets Represented by Machine Learning-Selected Real Molecular Descriptors

Ricardo del Corazón Grau-Ábalo, Yovani Marrero-Ponce, J. M. García de la Vega, 2011, J. Chem. Inf. Model..

On the molecular electron structure of three phosphinine‐containing macrocycles

Rafael López, J. M. García de la Vega, S. Omar, 2007, J. Comput. Chem..

Relational Agreement Measures for Similarity Searching of Cheminformatic Data Sets

Ricardo del Corazón Grau-Ábalo, Yovani Marrero-Ponce, J. M. García de la Vega, 2016, IEEE/ACM Transactions on Computational Biology and Bioinformatics.

Large gaussian expansions of sto's for the calculation of many-center molecular integrals with slater basis

Guillermo Ramírez, J. M. García de la Vega, J. Fernández Rico, 1987 .

Possible sources of error in the computer simulation of protein structures and interactions

J. M. García de la Vega, Serafin Fraga, J.M.R. Parker, 1999 .

Electron density deformations provide new insights into the spectral shift of rhodopsins

Rafael López, Luis Alberto Montero-Cabrera, J. M. García de la Vega, 2013, J. Comput. Chem..

The role of errors related to DFT methods in calculations involving ion pairs of ionic liquids

Rafael López, J. M. García de la Vega, Isabel Lage-Estebanez, 2017, J. Comput. Chem..

Predictions of Physicochemical Properties of Ionic Liquids with DFT

J. M. García de la Vega, Karl Karu, Vladislav Ivanistsev, 2016, Comput..

Computational approaches to amino acid side-chain conformation using combined NMR theoretical and experimental results: leucine-67 in Desulfovibrio vulgaris flavodoxin

J. M. García de la Vega, Jesús San Fabián, Salama Omar, 2021, Briefings Bioinform..

Toward a Computational NMR Procedure for Modeling Dipeptide Side-Chain Conformation

Ignacio Ema, J. M. García de la Vega, Jesús San Fabián, 2021, J. Chem. Inf. Model..

Molecular modeling of highly peripheral substituted Mg- and Zn-porphyrins

J. M. García de la Vega, Victor R. Ferro, V. Ferro, 2000 .