Toward the Quantum Chemical Calculation of NMR Chemical Shifts of Proteins. 2. Level of Theory, Basis Set, and Solvents Model Dependence
Author:
Affiliation:
1. Department of Chemistry and Zukunftskolleg, University of Konstanz, D-78457 Konstanz, Germany
2. Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmacy, Eberhard Karls University Tübingen, D-72076 Tübingen, Germany
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/ct200913r
Reference87 articles.
1. SHIFTX2: significantly improved protein chemical shift prediction
2. SPARTA+: a modest improvement in empirical NMR chemical shift prediction by means of an artificial neural network
3. Protein backbone chemical shifts predicted from searching a database for torsion angle and sequence homology
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