Dr Konstantin Roeder | Wales Group

skip to content

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

Chemical bonds in collagen rupture selectively under tensile stress

J Rowe, K Röder

– Phys Chem Chem Phys

(2023)

25,

2331

(doi: 10.1039/d2cp05051j)

Computer-aided comprehensive explorations of RNA structural polymorphism through complementary simulation methods

K Röder, G Stirnemann, P Faccioli, S Pasquali

– QRB discovery

(2022)

3,

e21

(doi: 10.1017/qrd.2022.19)

The effect of pulling and twisting forces on chameleon sequence peptides

J Meadows, K Röder

(2022)

(doi: 10.26434/chemrxiv-2022-pr7wg)

Chemical bonds in collagen rupture selectively under tensile stress

J Rowe, K Röder

(2022)

(doi: 10.1101/2022.09.23.509192)

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

– PLoS Comput Biol

(2022)

18,

e1010150

(doi: 10.1371/journal.pcbi.1010150)

The Energy Landscape Perspective: Encoding Structure and Function for Biomolecules.

K Röder, DJ Wales

– Frontiers in molecular biosciences

(2022)

9,

820792

(doi: 10.3389/fmolb.2022.820792)

The effects of glycine to alanine mutations on the structure of GPO collagen model peptides

K Röder

– Phys Chem Chem Phys

(2022)

24,

1610

(doi: 10.1039/d1cp04775b)

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

Y Ma, A Monsavior, S Pasquali, K Roeder

(2021)

(doi: 10.26434/chemrxiv-2021-blvfj)

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

K Röder, A Barker, A Whitehouse, S Pasquali

(2021)

2021.11.16.468829

(doi: 10.1101/2021.11.16.468829)

Is the H4 histone tail intrinsically disordered or intrinsically multifunctional?

K Röder

– Physical chemistry chemical physics : PCCP

(2021)

23,

5134

(doi: 10.1039/d0cp05405d)