Accurate Prediction of NMR Chemical Shifts in Macromolecular and Condensed-Phase Systems with the Generalized Energy-Based Fragmentation Method-Reference-Cited by-同舟云学术

Accurate Prediction of NMR Chemical Shifts in Macromolecular and Condensed-Phase Systems with the Generalized Energy-Based Fragmentation Method

Published:2017-10-18 Issue:11 Volume:13 Page:5231-5239
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Zhao Dongbo¹²,Song Ruiheng²,Li Wei¹^ORCID,Ma Jing¹^ORCID,Dong Hao²^ORCID,Li Shuhua¹^ORCID

Affiliation:

1. Key Laboratory of Mesoscopic Chemistry of Ministry of Education, Institute of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210023, People’s Republic of China

2. Kuang Yaming Honors School, Nanjing University, Nanjing 210023, People’s Republic of China

Funder

Ministry of Education of the People's Republic of China

Natural Science Foundation of Jiangsu Province

National Natural Science Foundation of China

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.7b00380

Reference75 articles.

1. Ultrahigh resolution protein structures using NMR chemical shift tensors

2. Interpreting Protein Structural Dynamics from NMR Chemical Shifts

3. Energy-Based Molecular Fragmentation Methods

4. Ab initio NMR chemical shift calculations on proteins using fragment molecular orbitals with electrostatic environment

5. Fragment-Molecular-Orbital-Method-Based ab Initio NMR Chemical-Shift Calculations for Large Molecular Systems

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