skip to content

Department of Chemistry

 

My research focusses on multifunnel energy landscapes associated with most proteins, as wells as RNA and DNA strands.

As these landscapes can be easily perturbed in nature by mutations, we atttempt to understand these changes by computationally exploring the energy landscapes of various mutants for a given system. We then link changes in the energy landscape to shifts in the observed conformational ensembles, changed mechanistic pathways between ensembles, and other observable properties such as NMR shifts.

Publications

Energy Landscapes for Proteins: From Single Funnels to Multifunctional Systems
K Röder, JA Joseph, BE Husic, DJ Wales
– Advanced Theory and Simulations
(2019)
2,
1800175
Evolved Minimal Frustration in Multifunctional Biomolecules.
K Röder, DJ Wales
– The journal of physical chemistry. B
(2018)
122,
10989
Mutational Basin-Hopping: Combined Structure and Sequence Optimization for Biomolecules
K Röder, DJ Wales
– J Phys Chem Lett
(2018)
9,
6169
Analysis of the Ub to Ub-CR Transition in Ubiquitin
K Röder, DJ Wales
– Biochemistry
(2018)
57,
6180
Predicting Pathways between Distant Configurations for Biomolecules.
K Röder, DJ Wales
– Journal of chemical theory and computation
(2018)
14,
4271
Predicting Pathways between Distant Configurations for Biomolecules
K Roder, DJ Wales
– JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2018)
14,
4271
Energy Landscapes of Mini-Dumbbell DNA Octanucleotides.
JS Klimavicz, K Röder, DJ Wales
– Journal of chemical theory and computation
(2018)
14,
3870
Energy landscapes for the aggregation of Aβ17-42
K Röder, DJ Wales
– J Am Chem Soc
(2018)
140,
4018
Exploring biomolecular energy landscapes
JA Joseph, K Röder, D Chakraborty, RG Mantell, DJ Wales
– Chem Commun (Camb)
(2017)
53,
6974
Transforming the Energy Landscape of a Coiled-Coil Peptide via Point Mutations
K Röder, DJ Wales
– Journal of chemical theory and computation
(2017)
13,
1468

Research Group

Telephone number

01223 336423 (shared)

Email address

kr366@cam.ac.uk