Extension of an Atom-Atom Dispersion Function to Halogen Bonds and Its Use for Rational Design of Drugs and Biocatalysts.

Biocatalysis Drug Design Halogens / chemistry Ligands Static Electricity

Journal

The journal of physical chemistry. A
ISSN: 1520-5215
Titre abrégé: J Phys Chem A
Pays: United States
ID NLM: 9890903

Informations de publication

Date de publication:
04 Mar 2021
Historique:
pubmed: 24 2 2021
medline: 2 7 2021
entrez: 23 2 2021
Statut: ppublish

Résumé

A dispersion function

Identifiants

DOI: 10.1021/acs.jpca.0c11347 PMID: 33620223 PMC: PMC8028329
pubmed: 33620223
doi: 10.1021/acs.jpca.0c11347
pmc: PMC8028329
doi:

Substances chimiques

Halogens 0
Ligands 0

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Pagination

1787-1799

Références

J Chem Phys. 2016 Sep 28;145(12):124105
pubmed: 27782652
Proc Natl Acad Sci U S A. 2018 May 22;115(21):E4758-E4766
pubmed: 29735687
J Phys Chem A. 2020 Feb 13;124(6):1196-1203
pubmed: 31961678
J Chem Phys. 2005 Jan 1;122(1):14103
pubmed: 15638638
J Phys Chem A. 2017 Apr 13;121(14):2855-2862
pubmed: 28328203
J Chem Phys. 2010 Apr 21;132(15):154104
pubmed: 20423165
Nat Chem Biol. 2012 Feb 05;8(3):294-300
pubmed: 22306579
J Chem Theory Comput. 2017 Dec 12;13(12):6146-6157
pubmed: 29149556
J Mol Model. 2007 Jul;13(6-7):677-83
pubmed: 17587094
Curr Opin Struct Biol. 2014 Aug;27:113-21
pubmed: 25048695
Phys Rev Lett. 2018 Sep 14;121(11):113402
pubmed: 30265106
J Chem Theory Comput. 2020 May 12;16(5):3420-3429
pubmed: 32282205
J Chem Inf Model. 2011 Dec 27;51(12):3078-92
pubmed: 22014038
J Chem Inf Model. 2009 Jan;49(1):84-96
pubmed: 19125657
J Phys Chem Lett. 2017 Jul 20;8(14):3199-3205
pubmed: 28651056
J Chem Theory Comput. 2013 Apr 9;9(4):1918-31
pubmed: 26583543
J Phys Chem A. 2009 Sep 24;113(38):10146-59
pubmed: 19689152
J Mol Biol. 1997 Apr 4;267(3):727-48
pubmed: 9126849
Chemistry. 2014 Feb 17;20(8):2292-300
pubmed: 24453112
J Comput Chem. 2007 Apr 30;28(6):1145-52
pubmed: 17274016
Phys Rev B Condens Matter. 1988 Jan 15;37(2):785-789
pubmed: 9944570
Phys Chem Chem Phys. 2016 Jul 28;18(28):19386-96
pubmed: 27374812
J Chem Theory Comput. 2012 Jan 10;8(1):141-51
pubmed: 26592877
J Chem Theory Comput. 2011 Aug 9;7(8):2427-2438
pubmed: 21836824
Phys Chem Chem Phys. 2006 May 7;8(17):1985-93
pubmed: 16633685
J Phys Chem B. 2014 Dec 26;118(51):14727-36
pubmed: 25420234
J Phys Chem A. 2005 Jun 30;109(25):5656-67
pubmed: 16833898
J Am Chem Soc. 2004 Dec 15;126(49):16148-59
pubmed: 15584751
Chem Rev. 2019 Jun 12;119(11):6613-6630
pubmed: 30277066
J Chem Theory Comput. 2017 Feb 14;13(2):945-955
pubmed: 28103023
J Chem Theory Comput. 2019 Jul 9;15(7):4122-4139
pubmed: 31136175
J Chem Theory Comput. 2012 Nov 13;8(11):4285-92
pubmed: 26605592
Nat Chem Biol. 2014 May;10(5):386-91
pubmed: 24705591
Biochemistry. 2001 Jun 12;40(23):6828-35
pubmed: 11389596
J Comput Chem. 2011 May;32(7):1456-65
pubmed: 21370243
J Phys Chem B. 2016 Sep 22;120(37):9811-32
pubmed: 27513316
Chemistry. 2012 Aug 6;18(32):9955-64
pubmed: 22782805
J Comput Chem. 2010 Jan 30;31(2):455-61
pubmed: 19499576
Medchemcomm. 2017 Dec 1;8(12):2216-2227
pubmed: 29456828
Phys Chem Chem Phys. 2012 Apr 14;14(14):4875-83
pubmed: 22378355
J Chem Inf Model. 2011 Oct 24;51(10):2731-45
pubmed: 21863864
Phys Rev Lett. 2003 Jul 18;91(3):033201
pubmed: 12906414
FEBS J. 2013 Jul;280(13):3120-31
pubmed: 23356661
J Chem Phys. 2006 May 7;124(17):174104
pubmed: 16689564
Angew Chem Int Ed Engl. 2021 Feb 23;60(9):4823-4832
pubmed: 33205853
Phys Rev Lett. 2009 Dec 31;103(26):263201
pubmed: 20366310
J Chem Phys. 2005 Jun 1;122(21):214109
pubmed: 15974730
J Chem Phys. 2005 Dec 1;123(21):214103
pubmed: 16356035
J Phys Chem B. 2018 Aug 23;122(33):8018-8027
pubmed: 30084244
J Comput Chem. 2013 Aug 5;34(21):1797-9
pubmed: 23696072
J Phys Chem Lett. 2016 Jun 16;7(12):2197-203
pubmed: 27203625
J Phys Chem B. 2015 Apr 23;119(16):5113-23
pubmed: 25764013
J Mol Model. 2019 Jan 7;25(2):29
pubmed: 30613843
Annu Rev Biophys. 2019 May 6;48:371-394
pubmed: 30916997
J Phys Chem B. 2013 Jun 6;117(22):6656-66
pubmed: 23654226
Acc Chem Res. 2015 Apr 21;48(4):1080-9
pubmed: 25738880
Acc Chem Res. 2015 Feb 17;48(2):423-30
pubmed: 25539415
Molecules. 2018 Jul 11;23(7):
pubmed: 29997324
J Comput Aided Mol Des. 2017 Aug;31(8):715-728
pubmed: 28688090
Biochemistry. 1989 Jan 10;28(1):149-59
pubmed: 2706241
J Phys Chem A. 2006 Aug 31;110(34):10345-54
pubmed: 16928128
Phys Rev Lett. 1996 Oct 28;77(18):3865-3868
pubmed: 10062328
J Chem Theory Comput. 2005 May;1(3):415-32
pubmed: 26641508
J Mol Graph. 1991 Jun;9(2):74-7, 94
pubmed: 1768644

Auteurs

Wiktoria Jedwabny (W)

Department of Chemistry, Wrocław University of Science and Technology, Wybrzeże Wyspiańskiego 27, 50-370 Wrocław, Poland.
ORCID: 0000-0002-1589-3097

Edyta Dyguda-Kazimierowicz (E)

Department of Chemistry, Wrocław University of Science and Technology, Wybrzeże Wyspiańskiego 27, 50-370 Wrocław, Poland.
ORCID: 0000-0002-9154-5107

Katarzyna Pernal (K)

Institute of Physics, Łódź University of Technology, Wólczańska 219, 90-924 Łódź, Poland.
ORCID: 0000-0003-1261-9065

Krzysztof Szalewicz (K)

Department of Physics and Astronomy, University of Delaware, Newark, Delaware 19716, United States.
ORCID: 0000-0002-2947-4694

Konrad Patkowski (K)

Department of Chemistry and Biochemistry, Auburn University, Auburn, Alabama 36849, United States.
ORCID: 0000-0002-4468-207X

Articles similaires

Regression analysis of topological indices for predicting efficacy of Alzheimer's drugs.

Tahreem Ashraf, Nazeran Idrees, Melaku Berhe Belay
1.00
Alzheimer Disease Humans Regression Analysis Quantitative Structure-Activity Relationship Drug Design

A head-to-head comparison of MM/PBSA and MM/GBSA in predicting binding affinities for the CB

Mei Qian Yau, Clarence W Y Liew, Jing Hen Toh et al.
1.00
Receptor, Cannabinoid, CB1 Ligands Molecular Dynamics Simulation Protein Binding Thermodynamics

BASE: a web service for providing compound-protein binding affinity prediction datasets with reduced similarity bias.

Hyojin Son, Sechan Lee, Jaeuk Kim et al.
1.00
Proteins Protein Binding Ligands Internet Databases, Protein

TamGen: drug design with target-aware molecule generation through a chemical language model.

Kehan Wu, Yingce Xia, Pan Deng et al.
1.00
Drug Design Models, Chemical Endopeptidase Clp Drug Discovery Humans

Classifications MeSH

questionsmedicales.fr › Métabolisme › Biocatalyse › Extension of an Atom-Atom Dispersion Function...
questionsmedicales.fr › Techniques d'investigation › Développement de médicament › Découverte de médicament › Conception de médicament › Extension of an Atom-Atom Dispersion Function...
questionsmedicales.fr › Produits chimiques inorganiques › Éléments › Halogènes › Extension of an Atom-Atom Dispersion Function...
questionsmedicales.fr › Actions chimiques et utilisations › Utilisations spécialisées de produits chimiques › Produits chimiques de laboratoire › Ligands › Extension of an Atom-Atom Dispersion Function...
questionsmedicales.fr › Phénomènes physiques › Phénomènes magnétiques › Phénomènes électromagnétiques › Électricité › Électricité statique › Extension of an Atom-Atom Dispersion Function...