Ontology highlight
ABSTRACT:
SUBMITTER: Perez A
PROVIDER: S-EPMC5612641 | biostudies-literature | 2017 Sep-Oct
REPOSITORIES: biostudies-literature
Perez Alberto A Morrone Joseph A JA Dill Ken A KA
Wiley interdisciplinary reviews. Computational molecular science 20170419 5
It is challenging to compute structure-function relationships of proteins using molecular physics. The problem arises from the exponential scaling of the computational searching and sampling of large conformational spaces. This scaling challenge is not met by today's methods, such as Monte Carlo, simulated annealing, genetic algorithms, or molecular dynamics (MD) or its variants such as replica exchange. Such methods of searching for optimal states on complex probabalistic landscapes are referre ...[more]