Conformational Sampling by Ab Initio Molecular Dynamics Simulations Improves NMR Chemical Shift Predictions-Reference-Cited by-同舟云学术

Conformational Sampling by Ab Initio Molecular Dynamics Simulations Improves NMR Chemical Shift Predictions

Published:2013-07-02 Issue:8 Volume:9 Page:3806-3815
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Dračínský Martin¹²,Möller Heiko M.³,Exner Thomas E.³⁴

Affiliation:

1. Institute of Organic Chemistry and Biochemistry, Academy of Sciences, Flemingovo náměstí 2, 166 10 Prague, Czech Republic

2. Department of Chemistry, Durham University, DH1 3LE Durham, United Kingdom

3. Department of Chemistry, University of Konstanz, 78457 Konstanz, Germany

4. Theoretical Medicinal Chemistry and Biophysics, Institute of Pharmacy, Eberhard Karls University Tübingen, Auf der Morgenstelle 8, 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/ct400282h

Reference83 articles.

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4. CHARMM: A program for macromolecular energy, minimization, and dynamics calculations

5. Extending the treatment of backbone energetics in protein force fields: Limitations of gas-phase quantum mechanics in reproducing protein conformational distributions in molecular dynamics simulations

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