Molecular free energy optimization on a computational graph-Reference-Cited by-同舟云学术

Molecular free energy optimization on a computational graph

Published:2021 Issue:21 Volume:11 Page:12929-12937
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Cao Xiaoyong¹²³⁴,Tian Pu¹²³⁴⁵^ORCID

Affiliation:

1. School of Life Sciences

2. Jilin University

3. Changchun

4. China

5. School of Artificial Intelligence

Abstract

GSFE-refinement is a super efficient protein refinement method that integrates the GSFE theory, coordinates transformation, neural network and auto differentiation, and maps molecular free energy optimization onto a computational graph.

Funder

National Key Research and Development Program

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2021/RA/D1RA01455B

Reference33 articles.

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2. Macromolecular modeling and design in Rosetta: recent methods and frameworks

3. I-TASSER: a unified platform for automated protein structure and function prediction

4. Methods for the Refinement of Protein Structure 3D Models

5. Algorithm discovery by protein folding game players

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