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.
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
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Understanding the molecular basis of animal cold thermosensation
Domene, C. (PI)
1/10/24 → 30/09/26
Project: Other
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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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Atomistic Insights into Anomeric and Stereochemical Effects on Glucose Transport by GLUTs
Wiley, B., Cirqueira, L., Naftalin, R. J. & Domene, C., 11 Feb 2026, In: Journal of the American Chemical Society. 148, 5, p. 5189–5201 13 p.Research output: Contribution to journal › Article › peer-review
Open Access -
Enhanced Sampling and Free Energy Calculations in Protein Simulations
Domene, C. & Furini, S., 7 Feb 2026, Unlocking Protein Structure-Function Relationships. Advances in Experimental Medicine and Biology.. Vol. 1496. p. 121-141 21 p. (Advances in Experimental Medicine and Biology).Research output: Chapter or section in a book/report/conference proceeding › Book chapter
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In-silico identification of cholesterol binding sites in the Transient Potential Receptor vanilloid 1 (TRPV1) ion channel
Domene, C., Blayney, A., Eardley-Brunt, A. & Morris, J., 30 Mar 2026, (Acceptance date) In: The Journal of Physical Chemistry B.Research output: Contribution to journal › Article › peer-review
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Integrative reverse-screening approaches for target discovery: the case of hydroxytyrosyl punicate
Stewart, J., Chayah, M. & Domene, C., 9 Apr 2026, (E-pub ahead of print) In: Physical chemistry chemical physics : PCCP.Research output: Contribution to journal › Review article › peer-review
Open Access -
Mechanistic Insights into Dioxygen Transport Routes in the PHD2 Oxygenase from Long-Timescale Simulations
Domene, C., Furini, S. & Wiley, B., 7 Apr 2026, (Acceptance date) In: Biochemistry.Research output: Contribution to journal › Article › peer-review