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I am a Henslow Research Fellow at Robinson College, based at the department of Chemistry. I work closely with the Wales group, focussing on multifunnel energy landscapes associated with most proteins, as wells as RNA and DNA.

As these landscapes can be easily perturbed in nature by mutations, a way to understand these changes is available by computationally exploring the energy landscapes of various mutants for a given system.
These changes in the energy landscape are linked to shifts in the observed conformational ensembles, changed mechanistic pathways between ensembles, and other observable properties such as NMR shifts.
Newer avenues for this research include a novel design approach (via mutational basin-hopping), linking experiment and simulations, and the evolution of biomolecular landscapes.

Besides my research I am involved in various aspect of teaching. I currently supervise theoretical chemistry for second and thrid years, and lecture a third year theoretical chemistry course. I am a Fellow of the Higher Education Academy.

Publications

Improving double-ended transition state searches for soft-matter systems.
K Röder, DJ Wales
– The Journal of chemical physics
(2020)
153,
034104
Energy Landscapes of Deoxyxylo- A nd Xylo-Nucleic Acid Octamers
DJ Sharpe, K Röder, DJ Wales
– Journal of Physical Chemistry B
(2020)
124,
4062
Affinity-Selected Bicyclic Peptide G-Quadruplex Ligands Mimic a Protein-like Binding Mechanism.
KC Liu, K Röder, C Mayer, S Adhikari, DJ Wales, S Balasubramanian
– Journal of the American Chemical Society
(2020)
142,
8367
Structural transitions in the RNA 7SK 5' hairpin and their effect on HEXIM binding
K Röder, G Stirnemann, A-C Dock-Bregeon, DJ Wales, S Pasquali
– Nucleic acids research
(2019)
48,
373
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
– The Journal of Physical Chemistry Letters
(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
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01223 336423 (shared)

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