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Title: Hydrogen bond dynamics and conformational flexibility in antipsychotics

Abstract

Deciphering the dynamics of bioactive molecules using neutron spectroscopy to assist in the prediction of binding affinities.

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [3];  [4];  [4];  [5]; ORCiD logo [5]
  1. The Niels Bohr Institute, University of Copenhagen, Copenhagen, Denmark
  2. Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, USA, Theoretical Division
  3. ISIS Facility, STFC, Rutherford Appleton Laboratory, Didcot OX11 0QX, UK
  4. Australian Center for Neutron Scattering, Australian Nuclear Science and Technology Organization, Lucas Heights, Australia
  5. The Niels Bohr Institute, University of Copenhagen, Copenhagen, Denmark, European Spallation Source ESS ERIC
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1530470
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics Journal Volume: 21 Journal Issue: 28; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Pereira, Jose E. M., Eckert, Juergen, Rudic, Svemir, Yu, Dehong, Mole, Richard, Tsapatsaris, Nikolaos, and Bordallo, Heloisa N. Hydrogen bond dynamics and conformational flexibility in antipsychotics. United Kingdom: N. p., 2019. Web. doi:10.1039/C9CP02456E.
Pereira, Jose E. M., Eckert, Juergen, Rudic, Svemir, Yu, Dehong, Mole, Richard, Tsapatsaris, Nikolaos, & Bordallo, Heloisa N. Hydrogen bond dynamics and conformational flexibility in antipsychotics. United Kingdom. doi:10.1039/C9CP02456E.
Pereira, Jose E. M., Eckert, Juergen, Rudic, Svemir, Yu, Dehong, Mole, Richard, Tsapatsaris, Nikolaos, and Bordallo, Heloisa N. Wed . "Hydrogen bond dynamics and conformational flexibility in antipsychotics". United Kingdom. doi:10.1039/C9CP02456E.
@article{osti_1530470,
title = {Hydrogen bond dynamics and conformational flexibility in antipsychotics},
author = {Pereira, Jose E. M. and Eckert, Juergen and Rudic, Svemir and Yu, Dehong and Mole, Richard and Tsapatsaris, Nikolaos and Bordallo, Heloisa N.},
abstractNote = {Deciphering the dynamics of bioactive molecules using neutron spectroscopy to assist in the prediction of binding affinities.},
doi = {10.1039/C9CP02456E},
journal = {Physical Chemistry Chemical Physics},
number = 28,
volume = 21,
place = {United Kingdom},
year = {2019},
month = {7}
}

Journal Article:
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This content will become publicly available on June 20, 2020
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Works referenced in this record:

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  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
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Special points for Brillouin-zone integrations
journal, June 1976

  • Monkhorst, Hendrik J.; Pack, James D.
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