Free-Energy Landscape and Rate Estimation of the Aromatic Ring Flips in Basic Pancreatic Trypsin Inhibitors Using Metadynamics.
Journal
Journal of chemical theory and computation
ISSN: 1549-9626
Titre abrégé: J Chem Theory Comput
Pays: United States
ID NLM: 101232704
Informations de publication
Date de publication:
10 Oct 2023
10 Oct 2023
Historique:
medline:
11
10
2023
pubmed:
12
9
2023
entrez:
12
9
2023
Statut:
ppublish
Résumé
Aromatic side chains (phenylalanine and tyrosine) of a protein flip by 180° around the
Identifiants
pubmed: 37698852
doi: 10.1021/acs.jctc.3c00460
pmc: PMC10569046
doi:
Substances chimiques
Aprotinin
9087-70-1
Trypsin Inhibitors
0
Tyrosine
42HK56048U
Phenylalanine
47E5O17Y3R
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
6605-6618Références
J Mol Biol. 1987 Jul 5;196(1):227-31
pubmed: 2443716
Protein Sci. 1997 Jul;6(7):1549-62
pubmed: 9232656
J Am Chem Soc. 2003 Nov 26;125(47):14324-35
pubmed: 14624581
Proc Natl Acad Sci U S A. 2008 Oct 7;105(40):15334-9
pubmed: 18829434
J Chem Theory Comput. 2014 Apr 8;10(4):1420-5
pubmed: 26580360
Science. 2010 Oct 15;330(6002):341-6
pubmed: 20947758
Arch Biochem Biophys. 2015 Sep 15;582:10-7
pubmed: 26008760
Proc Natl Acad Sci U S A. 1998 Sep 15;95(19):11158-62
pubmed: 9736706
J Phys Chem B. 2013 Aug 8;117(31):9241-7
pubmed: 23859599
Phys Rev Lett. 2013 Dec 6;111(23):230602
pubmed: 24476246
J Am Chem Soc. 2017 Apr 5;139(13):4780-4788
pubmed: 28290199
Protein Sci. 2004 Dec;13(12):3104-14
pubmed: 15557257
Biophys J. 1987 Apr;51(4):637-41
pubmed: 3580489
J Chem Theory Comput. 2020 Jan 14;16(1):528-552
pubmed: 31714766
Sci Adv. 2017 May 31;3(5):e1700014
pubmed: 28580424
J Chem Phys. 2004 May 22;120(20):9665-78
pubmed: 15267980
J Phys Chem B. 2019 Dec 26;123(51):10904-10914
pubmed: 31671261
Proc Natl Acad Sci U S A. 1982 Jul;79(13):4035-9
pubmed: 6955788
J Chem Theory Comput. 2015 Aug 11;11(8):3696-713
pubmed: 26574453
Q Rev Biophys. 1983 Feb;16(1):1-57
pubmed: 6878622
FEBS Lett. 1975 Feb 1;50(2):265-8
pubmed: 234403
J Phys Chem B. 2008 Jul 31;112(30):9020-41
pubmed: 18593145
FEBS Lett. 1980 Apr 7;112(2):280-4
pubmed: 6154600
J Chem Phys. 2013 Aug 21;139(7):074101
pubmed: 23968066
BMC Res Notes. 2012 Jul 23;5:367
pubmed: 22824207
Angew Chem Int Ed Engl. 2015 Jan 2;54(1):102-7
pubmed: 25476230
J Comput Chem. 2019 Oct 15;40(27):2418-2431
pubmed: 31260119
J Biomol NMR. 2007 Nov;39(3):187-96
pubmed: 17846900
Arch Biochem Biophys. 2015 Sep 15;582:42-55
pubmed: 26087289
Proc Natl Acad Sci U S A. 2002 Oct 1;99(20):12562-6
pubmed: 12271136
Biochemistry. 1993 Apr 13;32(14):3571-82
pubmed: 7682109
J Mol Biol. 1995 Jun 2;249(2):388-97
pubmed: 7540212
Nat Commun. 2014 Jun 11;5:4070
pubmed: 24915882
Phys Rev Lett. 2008 Jan 18;100(2):020603
pubmed: 18232845
J Chem Phys. 2017 Jan 7;146(1):014108
pubmed: 28063430
Biophys J. 1980 Oct;32(1):603-18
pubmed: 7248464
Biochemistry. 2014 Jul 22;53(28):4519-25
pubmed: 24983918
Proc Natl Acad Sci U S A. 2015 Feb 3;112(5):E386-91
pubmed: 25605901
J Phys Chem B. 2015 Jan 22;119(3):736-42
pubmed: 25046020
J Chem Theory Comput. 2012 Sep 11;8(9):3257-3273
pubmed: 23341755
Biophys Struct Mech. 1976 Aug 23;2(2):139-58
pubmed: 9165
J Chem Phys. 2017 Nov 28;147(20):204109
pubmed: 29195289
J Chem Phys. 2007 Jan 7;126(1):014101
pubmed: 17212484
Nat Methods. 2017 Jan;14(1):71-73
pubmed: 27819658
J Am Chem Soc. 2001 Jan 24;123(3):388-97
pubmed: 11456540
Biophys J. 1999 Nov;77(5):2801-12
pubmed: 10545378
J Chem Theory Comput. 2023 Apr 11;19(7):2102-2108
pubmed: 36926862
Proc Natl Acad Sci U S A. 1975 Jun;72(6):2002-6
pubmed: 1056008