Modeling Kinetics and Thermodynamics of Guest Encapsulation into the [M
Journal
Journal of chemical information and modeling
ISSN: 1549-960X
Titre abrégé: J Chem Inf Model
Pays: United States
ID NLM: 101230060
Informations de publication
Date de publication:
27 09 2021
27 09 2021
Historique:
pubmed:
11
9
2021
medline:
25
2
2023
entrez:
10
9
2021
Statut:
ppublish
Résumé
The encapsulation of molecular guests into supramolecular hosts is a complex molecular recognition process in which the guest displaces the solvent from the host cavity, while the host deforms to let the guest in. An atomistic description of the association would provide valuable insights on the physicochemical properties that guide it. This understanding may be used to design novel host assemblies with improved properties (i.e., affinities) toward a given class of guests. Molecular simulations may be conveniently used to model the association processes. It is thus of interest to establish efficient protocols to trace the encapsulation process and to predict the associated magnitudes Δ
Identifiants
pubmed: 34505774
doi: 10.1021/acs.jcim.1c00348
pmc: PMC8479806
doi:
Substances chimiques
Ligands
0
Solvents
0
Types de publication
Journal Article
Research Support, Non-U.S. Gov't
Langues
eng
Sous-ensembles de citation
IM
Pagination
4370-4381Références
J Chem Inf Model. 2016 Apr 25;56(4):599-604
pubmed: 26913476
J Phys Chem B. 2012 Nov 15;116(45):13353-60
pubmed: 23088306
J Chem Phys. 2010 Apr 21;132(15):154104
pubmed: 20423165
J Phys Chem B. 2008 Aug 14;112(32):9709-19
pubmed: 18646800
J Chem Inf Model. 2020 Nov 23;60(11):5595-5623
pubmed: 32936637
J Chem Theory Comput. 2011 Aug 9;7(8):2452-63
pubmed: 26606619
Chemistry. 2017 Nov 27;23(66):16813-16818
pubmed: 28898458
Chem Soc Rev. 2015 Jan 21;44(2):392-3
pubmed: 25504113
J Mol Graph Model. 2006 Oct;25(2):247-60
pubmed: 16458552
J Chem Inf Model. 2020 Jul 27;60(7):3546-3557
pubmed: 32579847
J Comput Aided Mol Des. 2017 Jan;31(1):133-145
pubmed: 27638809
Chem Rev. 2013 Jan 9;113(1):734-77
pubmed: 23121121
J Comput Chem. 2004 Jul 15;25(9):1157-74
pubmed: 15116359
J Chem Theory Comput. 2014 Sep 9;10(9):4069-4078
pubmed: 25221445
Chem Rev. 2015 Aug 12;115(15):7001-45
pubmed: 25813093
Chemistry. 2020 Jun 2;26(31):6988-6992
pubmed: 32125031
Anal Chem. 2016 Jul 5;88(13):6923-9
pubmed: 27244346
J Chem Theory Comput. 2017 Dec 12;13(12):5874-5886
pubmed: 28992706
J Comput Chem. 2004 Oct;25(13):1605-12
pubmed: 15264254
J Am Chem Soc. 2007 Oct 10;129(40):12094-5
pubmed: 17880087
ACS Appl Mater Interfaces. 2017 Aug 23;9(33):28064-28068
pubmed: 28741931
J Am Chem Soc. 2020 May 27;142(21):9792-9802
pubmed: 32353237
J Am Chem Soc. 2005 Jun 1;127(21):7912-9
pubmed: 15913381
Phys Rev B Condens Matter. 1988 Jan 15;37(2):785-789
pubmed: 9944570
J Chem Theory Comput. 2015 Aug 11;11(8):3696-713
pubmed: 26574453
J Chem Theory Comput. 2017 Dec 12;13(12):5887-5899
pubmed: 29112430
J Am Chem Soc. 2018 Oct 3;140(39):12527-12537
pubmed: 30185035
J Chem Theory Comput. 2016 Apr 12;12(4):1799-805
pubmed: 26771390
J Comput Chem. 2013 Oct 15;34(27):2360-71
pubmed: 24038118
J Am Chem Soc. 1988 Mar 1;110(6):1657-66
pubmed: 27557051
J Am Chem Soc. 2019 Aug 21;141(33):13114-13123
pubmed: 31390202
Nat Commun. 2020 Jan 21;11(1):415
pubmed: 31964874
Acc Chem Res. 2018 Oct 16;51(10):2423-2436
pubmed: 30207688
Biophys J. 2006 Oct 15;91(8):2798-814
pubmed: 16844742
Chemistry. 2012 Aug 6;18(32):9955-64
pubmed: 22782805
J Phys Chem B. 2014 Apr 24;118(16):4351-62
pubmed: 24670003
Angew Chem Int Ed Engl. 2009;48(19):3418-38
pubmed: 19391140
J Am Chem Soc. 2020 Sep 16;142(37):16051-16063
pubmed: 32822170
J Comput Chem. 2015 May 15;36(13):1015-27
pubmed: 25740170
Chem Rev. 2015 May 13;115(9):3012-35
pubmed: 25898212
J Am Chem Soc. 2006 Feb 1;128(4):1324-33
pubmed: 16433551
Chem Soc Rev. 2015 Jan 21;44(2):433-48
pubmed: 25340992
Bioinformatics. 2014 Sep 15;30(18):2684-5
pubmed: 24876375
Chem Soc Rev. 2007 Feb;36(2):161-71
pubmed: 17264920
J Chem Theory Comput. 2017 May 9;13(5):1924-1933
pubmed: 28388038
J Chem Theory Comput. 2018 Jan 9;14(1):255-273
pubmed: 29112432
Angew Chem Int Ed Engl. 2010 May 10;49(21):3635-7
pubmed: 20394089
J Chem Theory Comput. 2015 Sep 8;11(9):4377-94
pubmed: 26523125
Nat Chem. 2010 Oct;2(10):893-8
pubmed: 20861907
Biophys J. 1997 Mar;72(3):1047-69
pubmed: 9138555
J Phys Chem Lett. 2018 Jul 19;9(14):3814-3818
pubmed: 29939756
Proc Natl Acad Sci U S A. 2020 Dec 29;117(52):32954-32961
pubmed: 33318176
Nat Commun. 2014 Nov 26;5:5557
pubmed: 25424201