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Adriá Gil Mestres
Instituto de Síntesis Química y Catálisis Homogénea(ISQCH)
Education:
PhD in Theoretical and Computational Chemistry - Universitat Autònoma de Barcelona
Research interests:
amino acids, peptides, fatty acids and DNA/RNA
interaction of polyoxometalates and other metal complexes with biomolecules
application of polyoxometalates and metal complexes in medicine
Competences:
Computational studies addressing the role of biomolecules and nanostructures in several processes related to chemistry, biochemistry and material science
DFT, TD-DFT, HF, PostHF, semi-empirical, MM, QM/MM, Monte Carlo
Periodic methods, Molecular Dynamics (quantum and classical), docking
Software: Gaussian, Macromodel, VASP, Q-Chem, ORCA, DMol3
ADF, BAND, MOPAC, HEX, CPMD, SIESTA and AMBER
Facilities and techniques:
Cluster of computers for computational techniques
Keywords:
DNA * G-quadruplexes * multimers * i-motiffs * polyoxometalates * metal complexes * nanostructures * computational nanobiotechnology * bioinorganic interactions * weak interactions.