A simple neural network implementation of generalized solvation free energy for assessment of protein structural models

Author:

Long Shiyang1234,Tian Pu5236ORCID

Affiliation:

1. School of Chemistry

2. Jilin University

3. Changchun

4. China

5. School of Life Science and School of Artificial Intelligence

6. China 130012

Abstract

A residue based implementation of GSFE where each residue is solvated by its specific local solvent (i.e. neighboring residues as shown in the figure, explicit or implicit water and/or ion may also be included).

Funder

National Natural Science Foundation of China

National Basic Research Program of China

Fundamental Research Funds for the Central Universities

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Cited by 7 articles. 订阅此论文施引文献 订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献

1. The repetitive local sampling and the local distribution theory;WIREs Computational Molecular Science;2021-11-09

2. Evaluation of model refinement in CASP14;Proteins: Structure, Function, and Bioinformatics;2021-07-29

3. “Dividing and Conquering” and “Caching” in Molecular Modeling;International Journal of Molecular Sciences;2021-05-10

4. Molecular free energy optimization on a computational graph;RSC Advances;2021

5. OPUS-Fold: An Open-Source Protein Folding Framework Based on Torsion-Angle Sampling;Journal of Chemical Theory and Computation;2020-04-23

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