Molecular Dynamics with Orientational Tensorial Constraints: A New Approach to Probe the Torsional Angle Distributions of Small Rotationally Flexible Molecules-Reference-Cited by-同舟云学术

Molecular Dynamics with Orientational Tensorial Constraints: A New Approach to Probe the Torsional Angle Distributions of Small Rotationally Flexible Molecules

Published:2019-09-10 Issue:40 Volume:123 Page:8480-8491
ISSN:1520-6106
Container-title:The Journal of Physical Chemistry B
language:en
Short-container-title:J. Phys. Chem. B

Author:

Di Pietro Maria E.¹^ORCID,Sternberg Ulrich²³,Luy Burkhard¹⁴^ORCID

Affiliation:

1. Institute of Organic Chemistry, Karlsruhe Institute of Technology (KIT), Karlsruhe 76131, Germany

2. COSMOS GbR, Jena 07743, Germany

3. Research Partner, Karlsruhe Institute of Technology (KIT), Karlsruhe 76131, Germany

4. Institute for Biological Interfaces 4—Magnetic Resonance, Karlsruhe Institute of Technology (KIT), Eggenstein-Leopoldshafen 76021, Germany

Funder

Alexander von Humboldt-Stiftung

Publisher

American Chemical Society (ACS)

Subject

Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpcb.9b07008

Reference88 articles.

1. Luy, B.; Frank, A.; Kessler, H. In Molecular Drug Properties. Measurement and Prediction; Mannhold, R., Ed. Wiley, 2008; pp 207–254.

2. Recognition Dynamics Up to Microseconds Revealed from an RDC-Derived Ubiquitin Ensemble in Solution

3. Residual dipolar couplings as a tool in determining the structure of organic molecules

4. Residual Dipolar Couplings for the Configurational and Conformational Analysis of Organic Molecules

5. Constitutional, Configurational, and Conformational Analysis of Small Organic Molecules on the Basis of NMR Residual Dipolar Couplings

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