Solving the scalability issue in quantum-based refinement: Q|R#1.

ABSTRACT: Accurately refining biomacromolecules using a quantum-chemical method is challenging because the cost of a quantum-chemical calculation scales approximately as n^m, where n is the number of atoms and m (≥3) is based on the quantum method of choice. This fundamental problem means that quantum-chemical calculations become intractable when the size of the system requires more computational resources than are available. In the development of the software package called Q|R, this issue is referred to as Q|R#1. A divide-and-conquer approach has been developed that fragments the atomic model into small manageable pieces in order to solve Q|R#1. Firstly, the atomic model of a crystal structure is analyzed to detect noncovalent interactions between residues, and the results of the analysi

SUBMITTER: Zheng M 

PROVIDER: S-EPMC5713877 | biostudies-literature | 2017 Dec

REPOSITORIES: biostudies-literature