Accurate and Transferable Reactive Molecular Dynamics Models from Constrained Density Functional Theory.
Journal
The journal of physical chemistry. B
ISSN: 1520-5207
Titre abrégé: J Phys Chem B
Pays: United States
ID NLM: 101157530
Informations de publication
Date de publication:
23 09 2021
23 09 2021
Historique:
pubmed:
15
9
2021
medline:
21
10
2021
entrez:
14
9
2021
Statut:
ppublish
Résumé
Chemical reactions constitute the central feature of many liquid, material, and biomolecular processes. Conventional molecular dynamics (MD) is inadequate for simulating chemical reactions given the fixed bonding topology of most force fields, while modeling chemical reactions using
Identifiants
pubmed: 34520198
doi: 10.1021/acs.jpcb.1c05992
pmc: PMC8480781
doi:
Substances chimiques
Amino Acids
0
Proteins
0
Micrococcal Nuclease
EC 3.1.31.1
Types de publication
Journal Article
Research Support, N.I.H., Extramural
Research Support, U.S. Gov't, Non-P.H.S.
Langues
eng
Sous-ensembles de citation
IM
Pagination
10471-10480Subventions
Organisme : NIGMS NIH HHS
ID : R01 GM053148
Pays : United States
Références
Biochim Biophys Acta. 2006 Aug;1757(8):886-912
pubmed: 16934216
Physiol Rev. 2003 Apr;83(2):475-579
pubmed: 12663866
Proc Natl Acad Sci U S A. 2016 Jul 5;113(27):7420-5
pubmed: 27339133
Proc Natl Acad Sci U S A. 2017 Jun 6;114(23):5924-5929
pubmed: 28536198
J Phys Chem Lett. 2017 Apr 6;8(7):1545-1551
pubmed: 28296422
J Chem Theory Comput. 2016 Feb 9;12(2):879-91
pubmed: 26734942
EMBO J. 2003 Feb 3;22(3):418-26
pubmed: 12554643
Biophys Chem. 1997 Feb 28;64(1-3):211-24
pubmed: 9127946
J Chem Phys. 2008 Jun 14;128(22):227101; author reply 227102
pubmed: 18554067
Phys Rev Lett. 2008 Jan 18;100(2):020603
pubmed: 18232845
FEBS Lett. 2003 Jun 12;545(1):61-70
pubmed: 12788493
J Chem Phys. 2016 Apr 7;144(13):130901
pubmed: 27059554
J Chem Phys. 2012 Dec 14;137(22):22A525
pubmed: 23249062
Biophys J. 2004 Dec;87(6):3982-94
pubmed: 15377517
J Chem Theory Comput. 2014 Jul 8;10(7):2729-2737
pubmed: 25061442
Biophys J. 2020 Sep 1;119(5):1033-1040
pubmed: 32814059
J Biol Chem. 2006 Apr 7;281(14):8997-9000
pubmed: 16407184
Biophys J. 2016 Mar 29;110(6):1334-45
pubmed: 27028643
J Am Chem Soc. 2016 Nov 16;138(45):14923-14930
pubmed: 27783900
J Chem Phys. 2008 Feb 28;128(8):084106
pubmed: 18315032
J Phys Chem Lett. 2016 Jun 16;7(12):2286-93
pubmed: 27248004
Biophys J. 2002 Jun;82(6):3289-304
pubmed: 12023252
J Am Chem Soc. 2018 Dec 5;140(48):16535-16543
pubmed: 30421606
Biochim Biophys Acta. 2006 Jul;1763(7):609-20
pubmed: 16908340
J Phys Chem B. 2016 Mar 3;120(8):1793-804
pubmed: 26575795
J Phys Chem A. 2006 Jan 19;110(2):631-9
pubmed: 16405335
Biochim Biophys Acta. 2006 Aug;1757(8):876-85
pubmed: 16414007
Chem Rev. 2012 Jan 11;112(1):321-70
pubmed: 22077560
Biophys J. 2011 Nov 16;101(10):L47-9
pubmed: 22098757
J Phys Chem B. 2015 Jul 23;119(29):9212-8
pubmed: 25369445
J Chem Theory Comput. 2012 Dec 11;8(12):4863-4875
pubmed: 25100924
Biochemistry. 2010 May 18;49(19):4138-46
pubmed: 20329780
J Chem Theory Comput. 2012 Sep 11;8(9):3257-3273
pubmed: 23341755
Pflugers Arch. 2009 Jan;457(3):573-9
pubmed: 18458946
Proc Natl Acad Sci U S A. 2017 Dec 12;114(50):13182-13187
pubmed: 29180426
J Chem Theory Comput. 2009 Oct 13;5(10):2702-2716
pubmed: 20228960
Phys Rev Lett. 2018 Apr 6;120(14):143001
pubmed: 29694129
J Chem Phys. 2020 May 21;152(19):194103
pubmed: 33687235