Abstracts - faqs.org

Abstracts

Chemicals, plastics and rubber industries

Search abstracts:
Abstracts » Chemicals, plastics and rubber industries

Hybrid ad initio quantum mechanics/molecular mechanics calculations of free energy surfaces for enzymatic reactions: the nucleophilic attack in subtilisin

Article Abstract:

A novel methodology to make ab initio measurements of activation free energies of enzymatic reactions is constructed and investigated. An empirical valence bond potential surface is used as a reference potential for measuring the free energies of a combination of quantum mechanics/molecular mechanics potential surface. The viability of this approach is evaluated by examining the nucleophilic attack step in the catalytic reaction of subtilisin.

Author: Warshel, A., Bentzien, J., Muller, R.P., Florian, J.
Publisher: American Chemical Society
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1998
Catalysts, Enzyme kinetics, Surface chemistry, Linear free energy relationship

User Contributions:

Comment about this article or add new information about this topic:

CAPTCHA


Calculated phase diagrams for the electrochemical oxidation and reduction of water over Pt(111)

Article Abstract:

The electrochemical phase diagram for the oxidation and reduction of water over the Pt(111) surface is calculated using ab initio density functional theory. Despite the different foundations for the models and their different complexity, they could be directly related to one another through a systematic Taylor series expansion of the Nernst equation.

Author: Neurock, Matthew, Norskov, Jens K., Janik, Michael J., Rossmeisl, Jan, Taylor, Christopher D.
Publisher: American Chemical Society
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
Analysis, Water, Electrochemical analysis, Chemical properties, Series, Taylor's, Taylor's series (Mathematics)

User Contributions:

Comment about this article or add new information about this topic:

CAPTCHA


Ammonia adsorption on keggin-type heteropolyacid catalysts explored by density functional quantum chemistry calculations

Article Abstract:

Research is presented describing the use of functional density quantum chemistry to study ammonia on heteropolyacids.

Author: Davis, Robert, Bardin, Billy, Neurock, Matthew
Publisher: American Chemical Society
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2000
Polymers, Observations, Ammonia

User Contributions:

Comment about this article or add new information about this topic:

CAPTCHA


Subjects list: Research, Quantum chemistry
Similar abstracts:
  • Abstracts: Ab initio quantum mechanical/molecular mechanical molecular dynamics simulation of enzyme catalysis: The case of histone lysine methyltransferase SET7/9
  • Abstracts: Orbital interaction mechanisms of conductance enhancement and reactification by dithiocarboxylate anchoring group
  • Abstracts: Separating structural heterogeneities from stochastic variations in fluorescence resonance energy transfer distributions via photon distribution analysis
  • Abstracts: Vibrational force field calculations of ara-A. Application to the analysis of its infrared and Raman spectra. Vibrational analysis of amino acids and short peptides in hydrated media. I. L-glycine and L-leucine
  • Abstracts: Improved Whitten-Rabinovitch approximation for the Rice-Ramsperger-Kassel-Marcus calculation of unimolecular reaction rate constants for proteins
This website is not affiliated with document authors or copyright owners. This page is provided for informational purposes only. Unintentional errors are possible.
Some parts © 2025 Advameg, Inc.