Research Associate
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
Mutational Basin-Hopping: Combined Structure and Sequence Optimization for Biomolecules.
– Journal of Physical Chemistry Letters
(2018)
9,
6169
(DOI: 10.1021/acs.jpclett.8b02839)
Analysis of the Ub to Ub-CR transition in ubiquitin
– Biochemistry
(2018)
57,
6180
(DOI: 10.1021/acs.biochem.8b00770)
Predicting Pathways between Distant Configurations for Biomolecules
– Journal of Chemical Theory and Computation
(2018)
14,
4271
(DOI: 10.1021/acs.jctc.8b00370)
Predicting Pathways between Distant Configurations for Biomolecules
– JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2018)
14,
4271
(DOI: 10.1021/acs.jctc.8b00370)
The energy landscapes of mini-dumbbell DNA octanucleotides
– Journal of Chemical Theory and Computation
(2018)
14,
3870
(DOI: 10.1021/acs.jctc.8b00262)
Energy Landscapes for the Aggregation of Aβ
– Journal of the American Chemical Society
(2018)
140,
4018
(DOI: 10.1021/jacs.7b12896)
Exploring biomolecular energy landscapes
– Chem Commun (Camb)
(2017)
53,
6974
(DOI: 10.1039/c7cc02413d)
Transforming the Energy Landscape of a Coiled-Coil Peptide via Point Mutations.
– 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
(DOI: 10.1101/2021.11.16.468829)
Comparison of coarse-grained and all-atom representations by explicit energy landscape explorations
(DOI: 10.26434/chemrxiv-2021-blvfj)
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