Scoring of Side-Chain Packings: An Analysis of Weight Factors and Molecular Dynamics Structures.

The protein side-chain packing problem (PSCPP) is a central task in computational protein design. The problem is usually modeled as a combinatorial optimization problem, which consists of searching for a set of rotamers, from a given rotamer library, that minimizes a scoring function (SF). The SF is a weighted sum of terms, that can be decomposed in physics-based and knowledge-based terms.

Protein side-chain packing problem: is there still room for improvement?

The protein side-chain packing problem (PSCPP) is an important subproblem of both protein structure prediction and protein design. During the past two decades, a large number of methods have been proposed to tackle this problem. These methods consist of three main components: a rotamer library, a scoring function and a search strategy.