Projects per year
Personal profile
Research interests
My research uses computational techniques to study the structure and dynamics of biological systems. My aim is to understand biochemical and biophysical processes from a microscopic perspective and thereby aid in interpreting and devising experiments. Matching methods to problems is necessary and requires development, implementation, and optimization of novel simulation tools. Pursuit of this has taken me into a number of branches of theoretical chemistry including quantum chemistry, the theory of electronic structure and intermolecular interactions, statistical mechanics, ab initio and classical computer simulation and spectroscopy. Collaboration with experimentalists from different communities is a crucial part of my research strategy.
Expertise related to UN Sustainable Development Goals
In 2015, UN member states agreed to 17 global Sustainable Development Goals (SDGs) to end poverty, protect the planet and ensure prosperity for all. This person’s work contributes towards the following SDG(s):
Education/Academic qualification
PhD in Chemistry, Doctor of Science, University of Exeter
1998 → 2000
Award Date: 1 Feb 2001
Postgraduate courses in Physical Chemistry, Postgraduate Courses, Universidad de Sevilla
1996 → 1997
Award Date: 1 Jul 1997
Postgraduate Certificate in Academic Practice, King's College London
2013 → 2014
Licenciatura en Quimica, Master of Chemistry, Universidad de Sevilla
1990 → 1995
External positions
Visiting Research Academic, University of Oxford
1 Apr 2012 → 30 Apr 2023
Keywords
- Computational Chemistry
- Computer Simulation
- Free Energy Methods
- Enhanced Sampling Techniques
- QMMM
- Membrane Proteins
- Enzymes
- HPC
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Collaborations and top research areas from the last five years
Projects
- 2 Finished
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Insights on TRP gating and inhibition by exogenous and endogenous modulators
Domene, C. (PI)
18/03/20 → 17/03/23
Project: Research council
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Newton Advanced Fellowship - Investigation of Conduction and Gating Properties of Membrane Proteins
Domene, C. (PI)
1/09/17 → 29/09/18
Project: Research council
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Building predictive Markov State Models of ion channel permeation from Molecular Dynamics simulations
Catacuzzeno, L., Leonardi, M. V., Franciolini, F., Domene, C., Michelucci, A. & Furini, S., 28 Sept 2024, In: Biophysical Journal.Research output: Contribution to journal › Article › peer-review
Open Access -
Experimental and computational biophysics to identify vasodilator drugs targeted at TRPV2 using agonists based on the probenecid scaffold
Catalina-Hernández, È., López-Martín, M., Masnou-Sánchez, D., Martins, M., Lorenz-Fonfria, V. A., Jiménez-Altayó, F., Hellmich, U. A., Inada, H., Alcaraz, A., Furutani, Y., Nonell-Canals, A., Vázquez-Ibar, J. L., Domene, C., Gaudet, R. & Perálvarez-Marín, A., 31 Dec 2024, In: Computational and Structural Biotechnology Journal. 23, p. 473-482 10 p.Research output: Contribution to journal › Article › peer-review
Open Access2 Citations (SciVal) -
Generation of a Nonbilayer Lipid Nanoenvironment after Epitope Binding Potentiates Neutralizing HIV-1 MPER Antibody
Insausti, S., Ramos-Caballero, A., Wiley, B., González-Resines, S., Torralba, J., Elizaga-Lara, A., Shamblin, C., Ojida, A., Caaveiro, J. M. M., Zwick, M. B., Rujas, E., Domene, C. & Nieva, J. L., 6 Nov 2024, In: ACS applied materials & interfaces. 16, 44, p. 59934-59948 15 p.Research output: Contribution to journal › Article › peer-review
Open Access -
Insight from atomistic molecular dynamics simulations into the supramolecular assembly of the aldo-keto reductase from Trypanosoma cruzi
Trujillo, P., Garavaglia, P., Alvarez, G., Aduviri, S., Domene, C., Cannata, J., Asciutto, E. K., García, G. A. & Pickholz, M., 31 Oct 2024, In: Journal of Molecular Modeling. 30, 10, 346.Research output: Contribution to journal › Article › peer-review
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Insight into the mechanism of D-glucose accelerated exchange in GLUT1 from molecular dynamics simulations
Domene, C., Naftalin, R. J., Gonzalez Resines, S. & Wiley, B., 30 Dec 2024, (Acceptance date) In: Biochemistry.Research output: Contribution to journal › Article › peer-review