Abstracts - faqs.org

Abstracts

Chemicals, plastics and rubber industries

Search abstracts:
Abstracts » Chemicals, plastics and rubber industries

Toward absolute density of states calculations for proteins

Article Abstract:

The total number of energy minima of 50-mer polyalanine whose size corresponds to naturally occurring proteins was estimated based on the cumulative distribution function (CDF) of conformational differences. It was shown that CDF can quantify conformational distribution and energy landscape by extension and can potentially restate the density of states of continuously variable protein models in terms of defined structural fluctuation.

Author: Lim, Carmay, Sullivan, David C.
Publisher: American Chemical Society
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
Methods, Conformational analysis, Protein folding, Alanine, Structure, Chemical properties

User Contributions:

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

CAPTCHA


Potential energy and free energy landscapes

Article Abstract:

A study aims upon stationary points of the potential energy surface and the way they could be used to gain insight into structure, dynamics, and thermodynamics at both a qualitative and quantitative level. This coarse-grained approach provides the basis for calculations of global minima, global thermodynamics, and global kinetics through basin-hopping, basin sampling, and discrete path sampling.

Author: Bogdan, Tetyana V., Wales, David J.
Publisher: American Chemical Society
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
Thermodynamics

User Contributions:

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

CAPTCHA


Design of a protein potential energy landscape by parameter optimization

Article Abstract:

An automated protocol is proposed for designing the energy landscape of a protein energy function by optimizing its parameters. The protocol is successfully applied to the parameter optimization of the UNRES potential energy using the training set of betanova, 1fsd, the 36-residue subdomain of chicken villin headpiece and the 10-55 residue fragment of staphylococcal protein A.

Author: Julian Lee, Seung-Yeon Kim, Jooyoung Lee
Publisher: American Chemical Society
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
Proteins, Mathematical optimization, Optimization theory, Atomic properties

User Contributions:

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

CAPTCHA


Subjects list: Analysis, Potential energy
Similar abstracts:
  • Abstracts: Transition-state theory rate calculations with a recrossing-free moving. Standard thermodynamic properties of [H.sub.3]P[O.sub.4](aq) over a wide range of temperatures and pressures
  • Abstracts: Dimerization of carboxylic acids: reliability of theoretical calculations and the effect of solvent. Dimer of catemer? Low-energy crystal packings for small carboxylic acids
  • Abstracts: An approximate method in using molecular mechanics simulations to study slow protein conformational changes. Molecular dynamics simulation of the Ala-pro dipeptide in water: conformational dynamics of trans and Cis isomers using different water models
  • Abstracts: Controlled initiation of enzymatic reactions in micrometer-sized biomimetic compartments. Formation and transport of nanotube-integrated vesicles in a lipid bilayer network
  • Abstracts: Structure and reaction in the active site of mammalian adenylyl cyclase. An in-depth study of supported In2O3 catalysts for the selective catalytic reduction of No(sub x): The influence of the oxide support
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.