An Efficient Null Model for Conformational Fluctuations in Proteins
Publication: Research - peer-review › Journal article – Annual report year: 2012
Protein dynamics play a crucial role in function, catalytic activity, and pathogenesis. Consequently, there is great interest in computational methods that probe the conformational fluctuations of a protein. However, molecular dynamics simulations are computationally costly and therefore are often limited to comparatively short timescales. TYPHON is a probabilistic method to explore the conformational space of proteins under the guidance of a sophisticated probabilistic model of local structure and a given set of restraints that represent nonlocal interactions, such as hydrogen bonds or disulfide bridges. The choice of the restraints themselves is heuristic, but the resulting probabilistic model is well-defined and rigorous. Conceptually, TYPHON constitutes a null model of conformational fluctuations under a given set of restraints. We demonstrate that TYPHON can provide information on conformational fluctuations that is in correspondence with experimental measurements. TYPHON provides a flexible, yet computationally efficient, method to explore possible conformational fluctuations in proteins.
| Original language | English |
|---|---|
| Journal | Structure |
| Publication date | 2012 |
| Volume | 20 |
| Journal number | 6 |
| Pages | 1028-1039 |
| ISSN | 0969-2126 |
| DOIs | |
| State | Published |
| Citations | Web of Science® Times Cited: 0 |
|---|
ID: 9738586