Provide a computational support to the development of new or better performing catalysts, leading to the synthesis of new materials:
Develop new steric descriptors for the quantification of steric and electronic effects in transition metal based catalysts with the aim to rationalize the highly disorganized and chaotic catalytic space, to orientate experimental efforts towards possibly well performing catalysts, and away from the ineffective ones.
Rationalize new catalysts in strict collaboration with experimental groups through detailed mechanistic studies.
Use the computational techniques to screen novel catalyst architectures more rapidly, and to obtain insights that could help in the design andn experimental synthesis of novel and improved catalysts.
Selected Publications
IRaPPA: information retrieval based integration of biophysical models for protein assembly selection IH. Moal, D. Barradas-Bautista, et al Bioinformatics , (2017)
Docking-based modeling of protein-protein interfaces for extensive structural and functional characterization of m... D. Barradas-Bautista, J. Fernández-Recio PLoS ONE , (2017)
A systematic analysis of scoring functions in rigid-body protein docking: The delicate balance between the predicti... D. Barradas-Bautista, IH. Moal, J. Fernández-Recio Proteins: structure, function, and bioinformatics , (2017)
Structural Prediction of Protein-Protein Interactions by Docking: Application to Biomedical Problems D Barradas-Bautista, M Rosell, C Pallara, J Fernández-Recio Advances in Protein Chemistry and Structural Biology, (2018)
Education
B.Sc, Science (Biochemistry), Autonomous University of Morelos State, 2008
M.Sc, Biochemistry, National Autonomous University of Mexico, 2011
Ph.D., Biomedicine, Universitat de Barcelona, Barcelona, Spain, 2017
