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 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
– J Am Chem Soc
(2018)
140,
4018
(doi: 10.1021/jacs.7b12896)
Exploring biomolecular energy landscapes.
– Chemical Communications
(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)
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