Research

These are some projects of the group:

Low resolution force fields for protein structure prediction / protein threading
Abuse of force fields - turning them into substitution matrices, building ones for special problems
Scoring functions and methodology for optimising protein sequences
Model systems on lattices for problems like free energy estimation and sequence optimisation
Methods for protein sequence to structure alignment

KEY PUBLICATIONS

Lipidome visualisation, comparison, and analysis in a vector space
Olzhabaev, T. , Müller, L., Krause, D., Schwudke, D., Torda, A.E. PLoS Comput Biol 2025, 21, e1012892.
https://pubmed.ncbi.nlm.nih.gov/40233092/

Differentiable partition function calculation for RNA
Matthies, M.C., Krueger, R., Torda, A.E., Ward, M. Nucleic Acids Res 2023, 52, e14
https://pubmed.ncbi.nlm.nih.gov/38038257/

Time-averaged nuclear overhauser effect distance restraints applied to tendamistat
Torda, A.E., Scheek, R.M., van Gunsteren, W.F. J. Mol. Biol. 1990, 214, 223-235
https://pubmed.ncbi.nlm.nih.gov/2370663/