Ab Initio MD Simulations of the Brønsted Acidity of Glutathione in Aqueous Solutions: Predicting pKa Shifts of the Cysteine Residue

2015 ◽  
Vol 119 (49) ◽  
pp. 15353-15358 ◽  
Author(s):  
Anil Kumar Tummanapelli ◽  
Sukumaran Vasudevan
Keyword(s):  
Aqueous Solutions ◽  
Ab Initio ◽  
Md Simulations ◽  
Cysteine Residue ◽  
Brønsted Acidity ◽  
Brönsted Acidity ◽  
Ab Initio Md ◽  
Pka Shifts

scholarly journals Automated generation of radical species in crystalline carbohydrate using ab initio MD simulations

2014 ◽  
Vol 16 (32) ◽  
pp. 17196-17205 ◽  
Author(s):  
Siv G. Aalbergsjø ◽  
Ewald Pauwels ◽  
Andy Van Yperen-De Deyne ◽  
Veronique Van Speybroeck ◽  
Einar Sagstuen
Keyword(s):  
Charge Transfer ◽  
Hydrogen Bonds ◽  
Ab Initio ◽  
Md Simulations ◽  
Radical Species ◽  
Automated Generation ◽  
Ab Initio Md

Stabilization of radical products is connected to charge transfer along hydrogen bonds.

The multiple dissociation constants of glutathione disulfide: interpreting experimental pH-titration curves with ab initio MD simulations

2019 ◽  
Vol 21 (18) ◽  
pp. 9212-9217 ◽  
Author(s):  
Vaishali Arunachalam ◽  
Anil Kumar Tummanapelli ◽  
Sukumaran Vasudevan
Keyword(s):  
Complex Systems ◽  
Ab Initio ◽  
Dissociation Constants ◽  
Md Simulations ◽  
Glutathione Disulfide ◽  
Ph Titration ◽  
Titration Curves ◽  
Ab Initio Md

Dissociation constants calculated from ab initio MD simulations can aid the interpretation of the pH-titration curves of complex systems.

Ab Initio Hartree−Fock Study of Brønsted Acidity at the Surface of Oxides

1997 ◽  
Vol 101 (8) ◽  
pp. 1347-1354 ◽  
Author(s):  
P. Nortier ◽  
A. P. Borosy ◽  
M. Allavena
Keyword(s):  
Ab Initio ◽  
Brønsted Acidity ◽  
Hartree Fock ◽  
Brönsted Acidity

Interfacial fluorine migration-induced low leakage conduction in PVA based high-k composites with V2C MXene-SWCNT switchboard-like ceramic via ab initio MD simulations

2021 ◽  
Author(s):  
Qihuang Deng ◽  
Binghe Chen ◽  
Maolin Bo ◽  
Yefeng Feng ◽  
Yuehao Huang ◽  
...  
Keyword(s):  
Ab Initio ◽  
Md Simulations ◽  
Hybrid Particles ◽  
Low Leakage ◽  
Migration Effect ◽  
High K ◽  
Ab Initio Md

Using V2C-CNT switchboard-like hybrid particles as filler for preparing promising composite dielectrics based on fluorine-migration effect.

How silver segregation stabilizes 1D surface gold oxide: a cluster expansion study combined with ab initio MD simulations

2017 ◽  
Vol 19 (22) ◽  
pp. 14845-14853 ◽  
Author(s):  
Sandra Hoppe ◽  
Yong Li ◽  
Lyudmila V. Moskaleva ◽  
Stefan Müller
Keyword(s):  
Ab Initio ◽  
Cluster Expansion ◽  
Md Simulations ◽  
Gold Oxide ◽  
One Dimensional ◽  
Bimetallic Surfaces ◽  
Ab Initio Md

Gold surprises us again by the unusual stability of one-dimensional gold oxide structures supported on bimetallic surfaces of gold and silver.

The dynamic role of distal side residues in heme hydroperoxidase catalysis. Interplay between X-ray crystallography and ab initio MD simulations

2010 ◽  
Vol 500 (1) ◽  
pp. 37-44 ◽  
Author(s):  
Pietro Vidossich ◽  
Mercedes Alfonso-Prieto ◽  
Xavi Carpena ◽  
Ignacio Fita ◽  
Peter C. Loewen ◽  
...  
Keyword(s):  
Ab Initio ◽  
Md Simulations ◽  
X Ray ◽  
X Ray Crystallography ◽  
Distal Side ◽  
Ab Initio Md

How Does an SN2 Reaction Take Place in Solution? Full Ab Initio MD Simulations for the Hydrolysis of the Methyl Diazonium Ion

2008 ◽  
Vol 130 (8) ◽  
pp. 2396-2397 ◽  
Author(s):  
Makoto Sato ◽  
Hiroshi Yamataka ◽  
Yuto Komeiji ◽  
Yuji Mochizuki ◽  
Takeshi Ishikawa ◽  
...  
Keyword(s):  
Ab Initio ◽  
Md Simulations ◽  
Sn2 Reaction ◽  
Ab Initio Md ◽  
Diazonium Ion ◽  
Hydrolysis Of
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