Solution pK(sub a) values of the green fluorescent protein chromophore from hybrid quantum-classical calculations
Article Abstract:
The thermodynamic stability of the four protonation states of the HBI chromophore in aqueous solvent at room temperature is presented. It is concluded that, besides electrostatic interactions, pK(sub a) associated with entropy contributions shifts due to selective restriction of internal rotational degrees of freedom that are vital determinants to ensure functionality of chromophoric groups in proteins such as GFP, bacterorhodopsin, photosynthetic bile pigments, or sensory pigments.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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Experimental thermodynamics and molecular mechanics calculations of inclusion complexes of 9-methyl anthracenoate and 1-methyl pyreoate with beta-cyclodextrin
Article Abstract:
A study was conducted to examine the inclusion complexes of 9-methyl anthracenoate (MA) and 1-methyl pyrenoate (MP) with beta-cyclodextrin (betaCD). Using steady-state fluorescence spectroscopy and molecular mechanics calculations, MA/betaCD and MP/betaCD complexes are thermodynamically stable when their stoichiometry ratio is set at 1:1. It was also observed that the formation of MA/betaCD and MP/betaCD complexes triggers a slight increase in the strain of the macroring.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1999
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Combined NMR and quantum chemical studies on the interaction between trehalose and dienes relevant to the antioxidant function of trehalose
Article Abstract:
The study of whether trehalose(non reducing disaccharides) generally binds to cis-olefin double bonds other than those of UFAs is taken up. It is revealed that trehalose is able to form a stable intermolecular complex with heptadiene with a 2:1 stoichiometry.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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- Abstracts: Computational prediction of absorbance maxima for a structurally diverse series of engineered green fluorescent protein chromophores
- Abstracts: Phosphorylation reaction in cAPK protein kinase-free energy quantum mechanical/molecular mechanics simulations
- Abstracts: Direct derivation of van der Waals force field parameters from quantum mechanical interaction energies. Energy ranking of molecular crystals using density functional theory calculations and an empirical van der Waals correction
- Abstracts: Vibrational spectroscopy of perfluorocarboxylic acids from the infrared to the visible regions. Strong cooperative enhancement of two-photon absorption in dendrimers
- Abstracts: Transport properties of the ionic liquid 1-ethyl-3-methylimidazolium chloride from equilibrium molecular dynamics simulation. The effect of temperature