skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Hydrogen bond dynamics and conformational flexibility in antipsychotics


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

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.:
OSTI Identifier:
Grant/Contract Number:  
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP (Print) Journal Volume: 21 Journal Issue: 28; Journal ID: ISSN 1463-9076
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom

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.
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. PCCP (Print)},
number = 28,
volume = 21,
place = {United Kingdom},
year = {2019},
month = {7}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1039/C9CP02456E

Save / Share:

Works referenced in this record:

Exploring the role of receptor flexibility in structure-based drug discovery
journal, February 2014

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Mantid—Data analysis and visualization package for neutron scattering and μ SR experiments
journal, November 2014

  • Arnold, O.; Bilheux, J. C.; Borreguero, J. M.
  • Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 764
  • DOI: 10.1016/j.nima.2014.07.029

Scents and sense: In silico perspectives on olfactory receptors
journal, October 2014

  • Don, Charleen G.; Riniker, Sereina
  • Journal of Computational Chemistry, Vol. 35, Issue 32
  • DOI: 10.1002/jcc.23757

Stable Crystalline Salts of Haloperidol: A Highly Water-Soluble Mesylate Salt
journal, September 2014

Monitoring molecular motion in nano-porous solids
journal, September 2007

Weak interactions involving organic fluorine: analysis of structural motifs in Flunazirine and Haloperidol
journal, May 2001

Identification and Characterization of Potential Impurities of Quetiapine Fumarate
journal, December 2008

  • Stolarczyk, Elżbieta U.; Kaczmarek, Łukasz; Eksanow, Kamil
  • Pharmaceutical Development and Technology, Vol. 14, Issue 1
  • DOI: 10.1080/10837450802409388

The application of normal coordinate analysis to INS spectra
journal, March 1992

Side effects of atypical antipsychotics: a brief overview
journal, February 2008

Determination and Correlation of Solubility of Quetiapine Fumarate in Nine Pure Solvents and Two Aqueous Binary Solvents
journal, November 2017

  • Jin, Shasha; Du, Shichao; Liu, Yumin
  • Journal of Chemical & Engineering Data, Vol. 62, Issue 12
  • DOI: 10.1021/acs.jced.7b00518

Deuterated drugs; updates and obviousness analysis
journal, September 2017

G protein-coupled receptors in major psychiatric disorders
journal, April 2007

  • Catapano, Lisa A.; Manji, Husseini K.
  • Biochimica et Biophysica Acta (BBA) - Biomembranes, Vol. 1768, Issue 4
  • DOI: 10.1016/j.bbamem.2006.09.025

aCLIMAX 4.0.1, The new version of the software for analyzing and interpreting INS spectra
journal, March 2004

Atypical antipsychotics in the treatment of schizophrenia: systematic overview and meta-regression analysis
journal, December 2000

Special points for Brillouin-zone integrations
journal, June 1976

  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

Spectroscopic properties of neuroleptics: IR and Raman spectra of Risperidone (Risperdal) and of its mono- and di-protonated forms
journal, October 2011

  • Alparone, Andrea
  • Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Vol. 81, Issue 1
  • DOI: 10.1016/j.saa.2011.06.065

Pharmaceutical applications of Mid-IR and Raman spectroscopy
journal, June 2005

How molecular interactions affect crystal morphology: The case of haloperidol
journal, November 2011

  • Destri, Giovanni Li; Marrazzo, Agostino; Rescifina, Antonio
  • Journal of Pharmaceutical Sciences, Vol. 100, Issue 11
  • DOI: 10.1002/jps.22654

Ab initio and density functional computations of the vibrational spectrum, molecular geometry and some molecular properties of the antidepressant drug sertraline (Zoloft) hydrochloride
journal, February 2007

  • Sagdinc, Seda; Kandemirli, Fatma; Bayari, Sevgi Haman
  • Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Vol. 66, Issue 2
  • DOI: 10.1016/j.saa.2006.03.013

GPCR crystal structures: Medicinal chemistry in the pocket
journal, July 2015

  • Shonberg, Jeremy; Kling, Ralf C.; Gmeiner, Peter
  • Bioorganic & Medicinal Chemistry, Vol. 23, Issue 14
  • DOI: 10.1016/j.bmc.2014.12.034

Quetiapine hemifumarate
journal, September 2005

  • Ravikumar, Krishnan; Sridhar, Balasubramanian
  • Acta Crystallographica Section E Structure Reports Online, Vol. 61, Issue 10
  • DOI: 10.1107/S1600536805028357

Analysis and visualisation of neutron-scattering data
journal, December 1996

Role of extended release quetiapine in the management of bipolar disorders
journal, February 2010

  • Al Jurdi, Rayan; Sajatovic, Martha; Dixit, Lena A.
  • Neuropsychiatric Disease and Treatment
  • DOI: 10.2147/NDT.S4903

Structural contributions of antipsychotic drugs to their therapeutic profiles and metabolic side effects: Chemical structure and function of antipsychotics
journal, December 2011

Update on the Mechanism of Action of Aripiprazole: Translational Insights into Antipsychotic Strategies Beyond Dopamine Receptor Antagonism
journal, September 2015

First deuterated drug approved
journal, June 2017

Magic shotguns versus magic bullets: selectively non-selective drugs for mood disorders and schizophrenia
journal, April 2004

  • Roth, Bryan L.; Sheffler, Douglas J.; Kroeze, Wesley K.
  • Nature Reviews Drug Discovery, Vol. 3, Issue 4
  • DOI: 10.1038/nrd1346

Pelican — a Time of Flight Cold Neutron Polarization Analysis Spectrometer at OPAL
journal, January 2013

  • Yu, Dehong; Mole, Richard; Noakes, Terry
  • Journal of the Physical Society of Japan, Vol. 82, Issue Suppl.A
  • DOI: 10.7566/JPSJS.82SA.SA027

Capturing the Crystal: Prediction of Enthalpy of Sublimation, Crystal Lattice Energy, and Melting Points of Organic Compounds
journal, December 2012

  • Salahinejad, Maryam; Le, Tu C.; Winkler, David A.
  • Journal of Chemical Information and Modeling, Vol. 53, Issue 1
  • DOI: 10.1021/ci3005012

TOSCA neutron spectrometer: The final configuration
journal, December 2002

  • Colognesi, D.; Celli, M.; Cilloco, F.
  • Applied Physics A: Materials Science & Processing, Vol. 74, Issue 0
  • DOI: 10.1007/s003390101078

Bioanalytical methods for the determination of antipsychotic drugs
journal, July 2008

  • Zhang, Guodong; Jr, Alvin V. Terry; Bartlett, Michael G.
  • Biomedical Chromatography, Vol. 22, Issue 7
  • DOI: 10.1002/bmc.997

Third Generation Antipsychotic Drugs: Partial Agonism or Receptor Functional Selectivity?
journal, February 2010

Conformational polymorphism in aripiprazole: Preparation, stability and structure of five modifications
journal, June 2009

  • Braun, Doris E.; Gelbrich, Thomas; Kahlenberg, Volker
  • Journal of Pharmaceutical Sciences, Vol. 98, Issue 6
  • DOI: 10.1002/jps.21574

Structure of the D2 dopamine receptor bound to the atypical antipsychotic drug risperidone
journal, January 2018

Thermal stability of aripiprazole monohydrate investigated by Raman spectroscopy
journal, November 2010

  • Ayala, Alejandro Pedro; Honorato, Sara Braga; Filho, Josué Mendes
  • Vibrational Spectroscopy, Vol. 54, Issue 2
  • DOI: 10.1016/j.vibspec.2010.09.011

Treatment-emergent adverse events associated with atypical antipsychotics
journal, October 2011

Application of Incoherent Inelastic Neutron Scattering in Pharmaceutical Analysis: Relaxation Dynamics in Phenacetin
journal, August 2012

  • Bordallo, Heloisa N.; Zakharov, Boris A.; Boldyreva, Elena V.
  • Molecular Pharmaceutics, Vol. 9, Issue 9
  • DOI: 10.1021/mp2006032

Sixth polymorph of aripiprazole - an antipsychotic drug
journal, January 2012

  • Nanubolu, Jagadeesh Babu; Sridhar, Balasubramanian; Babu, V. S. Phani
  • CrystEngComm, Vol. 14, Issue 14
  • DOI: 10.1039/c2ce25306b

Tunneling systems in molecular crystals: studies by optical spectroscopy and neutron scattering
journal, July 2002