Capturing Deuteration Effects in a Molecular Mechanics Force Field: Deuterated THF and the THF–Water Miscibility Gap-Reference-Cited by-同舟云学术

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Capturing Deuteration Effects in a Molecular Mechanics Force Field: Deuterated THF and the THF–Water Miscibility Gap

Published:2020-03-16 Issue:4 Volume:16 Page:2529-2540
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Agarwal Rupesh¹²^ORCID,Smith Micholas Dean¹³^ORCID,Smith Jeremy C.¹³^ORCID

Affiliation:

1. UT/ORNL Center for Molecular Biophysics, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6309, United States

2. Graduate School of Genome Science and Technology, University of Tennessee, Knoxville, Tennessee 37996, United States

3. Department of Biochemistry and Cellular and Molecular Biology, University of Tennessee, Knoxville, Tennessee 37996, United States

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b01138

Reference88 articles.

1. Molecular motions in liquid crystal BBBA (4O.4): QENS study

2. Selective Deuteration Reveals Interference Caused by Side-Chain Dynamics on Measurements of Self-Diffusion in Ionic Liquid Cations

3. The study of biological structures by neutron scattering from solution

4. Dynamic Structure of Membranes by Deuterium NMR

5. Structural characterization of folding intermediates in cytochrome c by H-exchange labelling and proton NMR

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4. Changes in protein dynamical parameters derived from quasi-elastic neutron scattering spectra induced by coherent scattering: A molecular dynamics simulation study;2022-10-28

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