Dr Konstantin Roeder | Wales Group

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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

Analysis of the Ub to Ub-CR Transition in Ubiquitin

K Röder, DJ Wales

– Biochemistry

(2018)

57,

6180

(DOI: 10.1021/acs.biochem.8b00770)

Predicting Pathways between Distant Configurations for Biomolecules.

K Röder, DJ Wales

– J Chem Theory Comput

(2018)

14,

4271

(DOI: 10.1021/acs.jctc.8b00370)

Predicting Pathways between Distant Configurations for Biomolecules

K Roder, DJ Wales

– JOURNAL OF CHEMICAL THEORY AND COMPUTATION

(2018)

14,

4271

(DOI: 10.1021/acs.jctc.8b00370)

Energy Landscapes of Mini-Dumbbell DNA Octanucleotides

JS Klimavicz, K Röder, DJ Wales

– Journal of chemical theory and computation

(2018)

14,

3870

(DOI: 10.1021/acs.jctc.8b00262)

Energy Landscapes for the Aggregation of Aβ17-42.

K Röder, DJ Wales

– Journal of the American Chemical Society

(2018)

140,

4018

(DOI: 10.1021/jacs.7b12896)

Exploring biomolecular energy landscapes.

JA Joseph, K Röder, D Chakraborty, RG Mantell, DJ Wales

– Chemical communications (Cambridge, England)

(2017)

53,

6974

(DOI: 10.1039/c7cc02413d)

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

(DOI: 10.1021/acs.jctc.7b00024)

Investigating the structural changes due to adenosine methylation of the Kaposi’s sarcoma-associated herpes virus ORF50 transcript

K Röder, AM Barker, A Whitehouse, S Pasquali

(DOI: 10.1101/2021.11.16.468829)

Comparison of coarse-grained and all-atom representations by explicit energy landscape explorations

Y Ma, A Monsavior, S Pasquali, K Roeder

(DOI: 10.26434/chemrxiv-2021-blvfj)