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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):

  • SDG 3 - Good Health and Well-being
  • SDG 7 - Affordable and Clean Energy

Education/Academic qualification

PhD in Chemistry, Doctor of Science, University of Exeter

19982000

Award Date: 1 Feb 2001

Postgraduate courses in Physical Chemistry, Postgraduate Courses, Universidad de Sevilla

19961997

Award Date: 1 Jul 1997

Postgraduate Certificate in Academic Practice, King's College London

20132014

Licenciatura en Quimica, Master of Chemistry, Universidad de Sevilla

19901995

External positions

Visiting Research Academic, University of Oxford

1 Apr 201230 Apr 2023

Keywords

  • Computational Chemistry
  • Computer Simulation
  • Free Energy Methods
  • Enhanced Sampling Techniques
  • QMMM
  • Membrane Proteins
  • Enzymes
  • HPC

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