Ontology highlight
ABSTRACT:
SUBMITTER: Adhikari AN
PROVIDER: S-EPMC3491489 | biostudies-literature | 2012 Oct
REPOSITORIES: biostudies-literature
Adhikari Aashish N AN Freed Karl F KF Sosnick Tobin R TR
Proceedings of the National Academy of Sciences of the United States of America 20121008 43
Motivated by the relationship between the folding mechanism and the native structure, we develop a unified approach for predicting folding pathways and tertiary structure using only the primary sequence as input. Simulations begin from a realistic unfolded state devoid of secondary structure and use a chain representation lacking explicit side chains, rendering the simulations many orders of magnitude faster than molecular dynamics simulations. The multiple round nature of the algorithm mimics t ...[more]