RosettaSurf-A surface-centric computational design approach.

ABSTRACT: Proteins are typically represented by discrete atomic coordinates providing an accessible framework to describe different conformations. However, in some fields proteins are more accurately represented as near-continuous surfaces, as these are imprinted with geometric (shape) and chemical (electrostatics) features of the underlying protein structure. Protein surfaces are dependent on their chemical composition and, ultimately determine protein function, acting as the interface that engages in interactions with other molecules. In the past, such representations were utilized to compare protein structures on global and local scales and have shed light on functional properties of proteins. Here we describe RosettaSurf, a surface-centric computational design protocol, that focuses on the molec

SUBMITTER: Scheck A 

PROVIDER: S-EPMC9015148 | biostudies-literature | 2022 Mar

REPOSITORIES: biostudies-literature