A novel computational strategy for defining the minimal protein molecular surface representation.

ABSTRACT: Most proteins perform their biological function by interacting with one or more molecular partners. In this respect, characterizing local features of the molecular surface, that can potentially be involved in the interaction with other molecules, represents a step forward in the investigation of the mechanisms of recognition and binding between molecules. Predictive methods often rely on extensive samplings of molecular patches with the aim to identify hot spots on the surface. In this framework, analysis of large proteins and/or many molecular dynamics frames is often unfeasible due to the high computational cost. Thus, finding optimal ways to reduce the number of points to be sampled maintaining the biological information (including the surface shape) carried by the molecular surface is

SUBMITTER: Grassmann G 

PROVIDER: S-EPMC9009619 | biostudies-literature | 2022

REPOSITORIES: biostudies-literature