Publications by authors named "Pascal Bonnet"

61Publications

Comparative Assessment of Protein Kinase Inhibitors in Public Databases and in PKIDB.

Molecules 2020 Jul 15;25(14). Epub 2020 Jul 15.

Institut de Chimie Organique et Analytique (ICOA), UMR CNRS-Université d'Orléans 7311, Université d'Orléans BP 6759, 45067 Orléans CEDEX 2, France.

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http://dx.doi.org/10.3390/molecules25143226DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7397241PMC
July 2020

Identification of a new series of flavopiridol-like structures as kinase inhibitors with high cytotoxic potency.

Eur J Med Chem 2020 Aug 5;199:112355. Epub 2020 May 5.

BioCIS, Equipe Labellisée Ligue Contre le Cancer, Univ. Paris-Sud, CNRS, University Paris-Saclay, F-92290, Châtenay Malabry, France. Electronic address:

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http://dx.doi.org/10.1016/j.ejmech.2020.112355DOI Listing
August 2020

Computational Analysis of Crystallization Additives for the Identification of New Allosteric Sites.

ACS Omega 2020 Feb 3;5(5):2114-2122. Epub 2020 Feb 3.

Institut de Chimie Organique et Analytique, Université d'Orléans, UMR CNRS 7311, BP6759, 45067 Orléans Cedex 2, France.

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http://dx.doi.org/10.1021/acsomega.9b02697DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7016913PMC
February 2020

Residence Time Prediction of Type 1 and 2 Kinase Inhibitors from Unbinding Simulations.

J Chem Inf Model 2020 01 6;60(1):342-348. Epub 2020 Jan 6.

Institut de Chimie Organique et Analytique (ICOA), UMR7311 Université d'Orléans-CNRS , Rue de Chartres-BP 6759 , 45067 Orléans Cedex 2 , France.

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http://dx.doi.org/10.1021/acs.jcim.9b00497DOI Listing
January 2020

Cinchona-based zwitterionic stationary phases: Exploring retention and enantioseparation mechanisms in supercritical fluid chromatography with a fragmentation approach.

J Chromatogr A 2020 Feb 9;1612:460689. Epub 2019 Nov 9.

University of Orleans, Institute of Organic and Analytical Chemistry, CNRS UMR 7311, Rue de Chartres BP 6759, 45067 Orleans, France. Electronic address:

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http://dx.doi.org/10.1016/j.chroma.2019.460689DOI Listing
February 2020

Valuing Health Surveillance as an Information System: Interdisciplinary Insights.

Front Public Health 2019 13;7:138. Epub 2019 Jun 13.

Groupe de Recherche en Épidémiologie des Zoonoses et Santé Publique, Faculté de Médecine Vétérinaire, Université de Montréal, Montreal, QC, Canada.

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http://dx.doi.org/10.3389/fpubh.2019.00138DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6585471PMC
June 2019

VSPrep: A KNIME Workflow for the Preparation of Molecular Databases for Virtual Screening.

Curr Med Chem 2020 ;27(38):6480-6494

Institut de Chimie Organique et Analytique (ICOA), Universite d'Orleans, UMR CNRS 7311, BP 6759, 45067 Orleans, France.

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http://dx.doi.org/10.2174/0929867326666190614160451DOI Listing
January 2020

An original class of small sized molecules as versatile fluorescent probes for cellular imaging.

Chem Commun (Camb) 2019 Jul;55(54):7776-7779

Institut de Chimie Organique et Analytique - ICOA UMR7311, rue de Chartres, 45100 Orléans, France.

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http://dx.doi.org/10.1039/c9cc03765aDOI Listing
July 2019

In Silico Peptide Ligation: Iterative Residue Docking and Linking as a New Approach to Predict Protein-Peptide Interactions.

Molecules 2019 Apr 5;24(7). Epub 2019 Apr 5.

Institut de Chimie Organique et Analytique (ICOA), UMR CNRS-Université d'Orléans 7311, Université d'Orléans BP 6759, 45067, Orléans CEDEX 2, France.

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http://dx.doi.org/10.3390/molecules24071351DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6480567PMC
April 2019

Structure-based design of novel quinoxaline-2-carboxylic acids and analogues as Pim-1 inhibitors.

Eur J Med Chem 2018 Jun 11;154:101-109. Epub 2018 May 11.

EA GICC - ERL 7001 CNRS « Groupe Innovation et Ciblage Cellulaire », Team Innovation Moléculaire et Thérapeutique, University of Tours, F-37200, Tours, France. Electronic address:

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http://dx.doi.org/10.1016/j.ejmech.2018.04.056DOI Listing
June 2018

PKIDB: A Curated, Annotated and Updated Database of Protein Kinase Inhibitors in Clinical Trials.

Molecules 2018 Apr 15;23(4). Epub 2018 Apr 15.

Institut de Chimie Organique et Analytique (ICOA), UMR CNRS-Université d'Orléans 7311, Université d'Orléans BP 6759, 45067 Orléans CEDEX 2, France.

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http://dx.doi.org/10.3390/molecules23040908DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6017449PMC
April 2018

Enhanced Molecular Dynamics Methods Applied to Drug Design Projects.

Methods Mol Biol 2018 ;1762:403-426

Institut de Chimie Organique et Analytique (ICOA), UMR7311 CNRS-Université d'Orléans , Université d'Orléans, Orléans Cedex 2, France.

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http://dx.doi.org/10.1007/978-1-4939-7756-7_20DOI Listing
January 2019

Comprehensive Network Map of ADME-Tox Databases.

Mol Inform 2017 10 29;36(10). Epub 2017 Jun 29.

Institut de Chimie Organique et Analytique (ICOA), Université d'Orléans et CNRS, UMR7311, BP 6759, 45067, Orléans, France.

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http://dx.doi.org/10.1002/minf.201700029DOI Listing
October 2017

VSPrep: A General KNIME Workflow for the Preparation of Molecules for Virtual Screening.

Mol Inform 2017 10 6;36(10). Epub 2017 Jun 6.

Institut de Chimie Organique et Analytique (ICOA), Université d'Orléans et CNRS, UMR7311, BP 6759, 55067, Orléans, France.

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http://dx.doi.org/10.1002/minf.201700023DOI Listing
October 2017

Enantioseparation of novel chiral sulfoxides on chlorinated polysaccharide stationary phases in supercritical fluid chromatography.

J Chromatogr A 2017 May 4;1499:174-182. Epub 2017 Apr 4.

Institute of Physical and Analytical Chemistry, School of Exact and Natural Sciences, Tbilisi State University, Tbilisi, Georgia.

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http://dx.doi.org/10.1016/j.chroma.2017.03.089DOI Listing
May 2017

The use of novel selectivity metrics in kinase research.

BMC Bioinformatics 2017 Jan 5;18(1):17. Epub 2017 Jan 5.

Institut de Chimie Organique et Analytique (ICOA), UMR CNRS-Université d'Orléans 7311, Université d'Orléans BP 6759, Orléans Cedex 2, 45067, France.

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http://dx.doi.org/10.1186/s12859-016-1413-yDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5217660PMC
January 2017

Prediction of Protein Kinase-Ligand Interactions through 2.5D Kinochemometrics.

J Chem Inf Model 2017 01 3;57(1):93-101. Epub 2017 Jan 3.

Institut de Chimie Organique et Analytique (ICOA), UMR CNRS-Université d'Orléans 7311 , Université d'Orléans BP 6759, 45067 Orléans Cedex 2, France.

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http://dx.doi.org/10.1021/acs.jcim.6b00520DOI Listing
January 2017

Advanced molecular dynamics simulation methods for kinase drug discovery.

Future Med Chem 2016 04 7;8(5):545-66. Epub 2016 Apr 7.

Institut de Chimie Organique et Analytique (ICOA), UMR CNRS-Université d'Orléans 7311, Université d'Orléans BP 6759, 45067 Orléans Cedex 2, France.

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http://dx.doi.org/10.4155/fmc.16.9DOI Listing
April 2016

Novel optimization of valmerins (tetrahydropyrido[1,2-a]isoindolones) as potent dual CDK5/GSK3 inhibitors.

Eur J Med Chem 2016 Jun 2;115:311-25. Epub 2016 Mar 2.

Institut de Chimie Organique et Analytique, Université d'Orléans, UMR CNRS 7311, Rue de Chartres, BP 6759, 45067, Orléans Cedex 2, France. Electronic address:

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http://dx.doi.org/10.1016/j.ejmech.2016.02.072DOI Listing
June 2016

Structural basis for selective recognition of acyl chains by the membrane-associated acyltransferase PatA.

Nat Commun 2016 Mar 11;7:10906. Epub 2016 Mar 11.

Unidad de Biofísica, Consejo Superior de Investigaciones Científicas-Universidad del País Vasco/Euskal Herriko Unibertsitatea (CSIC,UPV/EHU), Barrio Sarriena s/n, Leioa, 48940 Bizkaia, Spain.

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http://dx.doi.org/10.1038/ncomms10906DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4792965PMC
March 2016

A Proteometric Analysis of Human Kinome: Insight into Discriminant Conformation-dependent Residues.

ACS Chem Biol 2015 Dec 16;10(12):2827-40. Epub 2015 Oct 16.

Institut de Chimie Organique et Analytique (ICOA), UMR CNRS-Université d'Orléans 7311 , Université d'Orléans BP 6759, 45067 Orléans Cedex 2, France.

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http://dx.doi.org/10.1021/acschembio.5b00555DOI Listing
December 2015

Advances in tetrahydropyrido[1,2-a]isoindolone (valmerins) series: Potent glycogen synthase kinase 3 and cyclin dependent kinase 5 inhibitors.

Eur J Med Chem 2015 Aug 27;101:274-87. Epub 2015 Jun 27.

Univ Orleans, CNRS UMR 7311, Institut de Chimie Organique et Analytique, rue de Chartres, BP 6759, 45067 Orléans Cedex 2, France. Electronic address:

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http://dx.doi.org/10.1016/j.ejmech.2015.06.046DOI Listing
August 2015

Structural investigation of B-Raf paradox breaker and inducer inhibitors.

J Med Chem 2015 Feb 10;58(4):1818-31. Epub 2015 Feb 10.

Institut de Chimie Organique et Analytique, UMR CNRS-Université d'Orléans 7311 , Université d'Orléans BP 6759, Orléans 45067 Cedex 2, France.

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http://pubs.acs.org/doi/10.1021/jm501667n
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http://dx.doi.org/10.1021/jm501667nDOI Listing
February 2015

Iron-catalyzed trifluoromethylation of enamide.

Chemistry 2015 Feb 21;21(9):3572-5. Epub 2015 Jan 21.

Institut de Chimie Organique et Analytique, UMR 7311 CNRS, Université d'Orléans, rue de Chartres, 45067 Orléans Cedex 2 (France).

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http://dx.doi.org/10.1002/chem.201406333DOI Listing
February 2015

[Chemical databases and virtual screening].

Med Sci (Paris) 2014 Dec 24;30(12):1152-60. Epub 2014 Dec 24.

Institut de chimie organique et analytique (ICOA), UMR CNRS-université d'Orléans 7311, université d'Orléans, rue de Chartres, F-45067 Orléans Cedex 02, France.

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http://dx.doi.org/10.1051/medsci/20143012019DOI Listing
December 2014

The azaindole framework in the design of kinase inhibitors.

Molecules 2014 Nov 28;19(12):19935-79. Epub 2014 Nov 28.

Institut de Chimie Organique et Analytique (ICOA), Université d'Orléans, UMR CNRS 7311, Orléans F-45067, France.

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http://dx.doi.org/10.3390/molecules191219935DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6271083PMC
November 2014

Exploring protein kinase conformation using swarm-enhanced sampling molecular dynamics.

J Chem Inf Model 2014 Oct 17;54(10):2764-75. Epub 2014 Sep 17.

Manchester Pharmacy School, University of Manchester , Oxford Road, Manchester M13 9PT, U.K.

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http://dx.doi.org/10.1021/ci5003334DOI Listing
October 2014

Synthesis and optimization of an original V-shaped collection of 4-7-disubstituted pyrido[3,2-d]pyrimidines as CDK5 and DYRK1A inhibitors.

Eur J Med Chem 2014 Jun 22;80:352-63. Epub 2014 Apr 22.

Institut de Chimie Organique et Analytique, CNRS UMR 7311, B.P. 6759, 45067 Orléans Cedex 2, France. Electronic address:

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http://dx.doi.org/10.1016/j.ejmech.2014.04.055DOI Listing
June 2014

Design, synthesis, and biological activity of pyridopyrimidine scaffolds as novel PI3K/mTOR dual inhibitors.

J Med Chem 2014 Feb 21;57(3):613-31. Epub 2014 Jan 21.

Institut de Chimie Organique et Analytique, Université d'Orléans, UMR CNRS 7311 , Rue de Chartres, BP 6759, 45067 OrléansCedex 2, France.

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http://dx.doi.org/10.1021/jm401138vDOI Listing
February 2014

Effect of sequence and stereochemistry reversal on p53 peptide mimicry.

PLoS One 2013 29;8(7):e68723. Epub 2013 Jul 29.

School of Pharmacy and Pharmaceutical Sciences, University of Manchester, Manchester, United Kingdom.

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http://journals.plos.org/plosone/article?id=10.1371/journal.pone.0068723PLOS
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3726663PMC
February 2014

New QSAR Models for Human Cytochromes P450, 1A2, 2D6 and 3A4 Implicated in the Metabolism of Drugs. Relevance of Dataset on Model Development.

Mol Inform 2013 Jul 8;32(7):573-7. Epub 2013 Jul 8.

Technologie Servier, 25-27 rue Eugène Vignat, 45000 Orléans, France.

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http://dx.doi.org/10.1002/minf.201300031DOI Listing
July 2013

Practices associated with Highly Pathogenic Avian Influenza spread in traditional poultry marketing chains: Social and economic perspectives.

Acta Trop 2013 Apr 18;126(1):43-53. Epub 2013 Jan 18.

UR AGIRs, Centre de coopération internationale en recherche agronomique pour le développement (CIRAD), TA C22/E, Campus international de Baillarguet, 34398 Montpellier cedex 5, France.

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https://linkinghub.elsevier.com/retrieve/pii/S0001706X130000
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http://dx.doi.org/10.1016/j.actatropica.2013.01.008DOI Listing
April 2013

Diastereoselective metal-catalyzed synthesis of C-aryl and C-vinyl glycosides.

Angew Chem Int Ed Engl 2012 Oct 28;51(44):11101-4. Epub 2012 Sep 28.

Laboratoire de Chimie Organique, ESPCI ParisTech, UMR CNRS 7084, 10 Rue Vauquelin-75231 Paris Cedex 05, France.

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http://dx.doi.org/10.1002/anie.201204786DOI Listing
October 2012

Two-step one-pot synthesis of benzoannulated spiroacetals by Suzuki-Miyaura coupling/acid-catalyzed spiroacetalization.

Org Lett 2012 Oct 21;14(19):4998-5001. Epub 2012 Sep 21.

Laboratoire de Chimie Organique, ESPCI ParisTech, CNRS, 10 rue Vauquelin, 75231 Paris Cedex 05, France.

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http://pubs.acs.org/doi/10.1021/ol302088w
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http://dx.doi.org/10.1021/ol302088wDOI Listing
October 2012

Is chemical synthetic accessibility computationally predictable for drug and lead-like molecules? A comparative assessment between medicinal and computational chemists.

Authors:
Pascal Bonnet

Eur J Med Chem 2012 Aug 21;54:679-89. Epub 2012 Jun 21.

Janssen Research & Development, Division of Janssen Pharmaceutica N.V., Turnhoutseweg 30, 2340 Beerse, Belgium.

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http://dx.doi.org/10.1016/j.ejmech.2012.06.024DOI Listing
August 2012

Application of shape-based and pharmacophore-based in silico screens for identification of Type II protein kinase inhibitors.

J Comput Aided Mol Des 2011 Jun 17;25(6):569-81. Epub 2011 Jun 17.

School of Pharmacy and Pharmaceutical Sciences, University of Manchester, Oxford Road, Manchester, M13 9PT, UK.

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http://link.springer.com/10.1007/s10822-011-9442-0
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http://dx.doi.org/10.1007/s10822-011-9442-0DOI Listing
June 2011

Autophosphorylation of polo-like kinase 4 and its role in centriole duplication.

Mol Biol Cell 2010 Feb 23;21(4):547-61. Epub 2009 Dec 23.

Institut Curie, Centre de Recherche/Unité Mixte de Recherche 144 du Centre Nationale de la Recherche Scientifique, 75248 Paris Cedex 05, France.

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http://dx.doi.org/10.1091/mbc.e09-06-0505DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2820420PMC
February 2010

Conformational analysis of macrocycles: finding what common search methods miss.

J Chem Inf Model 2009 Oct;49(10):2242-59

Johnson & Johnson Pharmaceutical Research and Development, Division of Janssen Pharmaceutica N.V., Turnhoutsweg 30, 2340 Beerse, Belgium.

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http://dx.doi.org/10.1021/ci900238aDOI Listing
October 2009

Benzoic acid and pyridine derivatives as inhibitors of Trypanosoma cruzi trans-sialidase.

Bioorg Med Chem 2007 Mar 15;15(5):2106-19. Epub 2006 Dec 15.

School of Pharmacy and Pharmaceutical Sciences, University of Manchester, Manchester, M13 9PL, UK.

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http://dx.doi.org/10.1016/j.bmc.2006.12.024DOI Listing
March 2007

Conformational analysis of r207910, a new drug candidate for the treatment of tuberculosis, by a combined NMR and molecular modeling approach.

Chem Biol Drug Des 2006 Aug;68(2):77-84

Johnson & Johnson Pharmaceutical Research & Development, Campus de Maigremont-BP615, 27106 Val de Reuil Cedex, France.

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http://dx.doi.org/10.1111/j.1747-0285.2006.00410.xDOI Listing
August 2006

Exciplex fluorescence emission from simple organic intramolecular constructs in non-polar and highly polar media as model systems for DNA-assembled exciplex detectors.

Org Biomol Chem 2006 Jan 8;4(2):367-78. Epub 2005 Dec 8.

Wolfson Centre for Structure-Based Rational Design of Molecular Diagnostics, School of Pharmacy and Pharmaceutical Sciences, University of Manchester, Manchester, UKM13 9PL.

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http://dx.doi.org/10.1039/b511707kDOI Listing
January 2006

Scoring binding affinity of multiple ligands using implicit solvent and a single molecular dynamics trajectory: application to influenza neuraminidase.

J Mol Graph Model 2005 Oct;24(2):147-56

School of Pharmacy and Pharmaceutical Sciences, University of Manchester, Manchester M13 9PL, UK.

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http://dx.doi.org/10.1016/j.jmgm.2005.06.003DOI Listing
October 2005

Within-herd spread of contagious bovine pleuropneumonia in Ethiopian highlands.

Prev Vet Med 2004 Jun;64(1):27-40

Centre de Coopération Internationale en Recherche Agronomique pour le Développement, Campus International de Baillarguet, 34398 Montpellier 5, France.

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http://dx.doi.org/10.1016/j.prevetmed.2004.03.005DOI Listing
June 2004

A mathematical model of the effects of chronic carriers on the within-herd spread of contagious bovine pleuropneumonia in an African mixed crop-livestock system.

Prev Vet Med 2004 Feb;62(2):101-17

Centre de coopération internationale en recherche agronomique pour le développement, Campus International de Baillarguet, 34398 Montpellier Cedex 5, France.

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http://dx.doi.org/10.1016/j.prevetmed.2003.11.009DOI Listing
February 2004

Molecular dynamics and free energy analysis of neuraminidase-ligand interactions.

Protein Sci 2004 Apr;13(4):946-57

School of Pharmacy and Pharmaceutical Sciences, University of Manchester, Manchester M13 9PL, UK.

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http://dx.doi.org/10.1110/ps.03129704DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2280046PMC
April 2004

Structure and thermodynamics of alpha-, beta-, and gamma-cyclodextrin dimers. Molecular dynamics studies of the solvent effect and free binding energies.

J Org Chem 2002 Nov;67(24):8602-9

Departament de Química, Universitat Autònoma de Barcelona, 08193 Bellaterra, Spain.

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http://dx.doi.org/10.1021/jo026166vDOI Listing
November 2002