HL
Harry Lewin
Research group member
Computational catalysisPeople
Molecular modelling across chemistry and biophysics.
The group combines expertise in electronic-structure theory, molecular simulation, statistical mechanics and biomolecular chemistry to address quantitative mechanistic questions.
ER
Group lead
Professor Edina Rosta
Professor of Molecular Modelling · Department of Physics and Astronomy, UCL
Edina Rosta leads research in computational enzymology, biomolecular simulation and statistical-mechanical method development. Her group develops multiscale approaches for reaction free energies, rare-event kinetics and molecular recognition, with applications spanning metalloenzymes, nucleotide-processing proteins and cooperative complexes.
Current team
Researchers in the group.
Working across atomistic simulation, quantum chemistry, enhanced sampling and molecular design.
Clarice Wang
Research group member
Biomolecular modellingSB
Sebastian Berger
Research student
Molecular simulationAG
Arash Ghahraman, PhD
Research Associate
Eötvös Loránd University, HungaryME
Mahnaz Eskandari, PhD
Research Associate
Eötvös Loránd University, HungaryAlumni
Part of the Rosta Research network.
Former members continue to contribute across academia, research institutes and industry.
Pablo Jambrina
Reynier Suardíaz
Dénes Berta
Adam Kells
Silvia Gómez-Coca
Tamás Földes
István Szabó
Sam Martino
João Morado
Pedro Buigues
Magd Badaoui
Fahim Faizi
François Sicard
Daniel Felföldi
Wenhao Deng
Pedro Buigues
Magd Badaoui
Fahim Faizi
François Sicard
Daniel Felföldi
Wenhao Deng
Join the group
Research at the interface of molecular simulation and physical chemistry.
Enquiries from prospective doctoral researchers, postdoctoral scientists and visitors should include a focused scientific question and relevant experience in computation, theory or molecular bioscience.
Contact the group →