The problem of predicting the three-dimensional (3-D) structure of a protein from its one-
dimensional sequence has been called the “holy grail of molecular biology”, and it has …

Ab initio protein tertiary structure prediction is one of the long-standing problems in structural
bioinformatics. With the help of residue-residue contact and secondary structure prediction …

Due to the essential role that the three-dimensional conformation of a protein plays in
regulating interactions with molecular partners, wet and dry laboratories seek biologically …

We present an evolutionary stochastic search algorithm to obtain a discrete representation
of the protein energy surface in terms of an ensemble of conformations representing local …

Computational approaches to de novo protein tertiary structure prediction, including those
based on the preeminent “fragment-assembly” technique, have failed to scale up fully to …

In-vitro methods for protein structure determination are time-consuming, cost-intensive, and
failure-prone. Because of these expenses, alternative computer-based predictive methods …

Background Computational approaches for the determination of biologically-active/native
three-dimensional structures of proteins with novel sequences have to handle several …

De novo protein structure prediction aims to search for low-energy conformations as it
follows the thermodynamics hypothesis that places native conformations at the global …

Proteins are macromolecules in perpetual motion, switching between structural states to
modulate their function. A detailed characterization of the precise yet complex relationship …

Seed plants express cellulose synthase (CESA) protein isoforms with non-redundant
functions, but how the isoforms function differently is unknown. Compared to bacterial …