Special Issue "Configurational Entropy"

Guest Editor
Dr. Vladimir Hnizdo
National Institute for Occupational Safety and Health, Morgantown, West Virginia 26505, USA
E-Mail:

Dear Colleagues,

Changes in the configurational part of entropy contribute significantly to the free energy of conformational change and binding in biomolecular systems. In particular, the change in configurational entropy is an important determinant of the energetics of the binding affinity in receptor-ligand systems. However, calculating the configurational entropy of complex non-harmonic systems is a highly challenging problem in need of innovative approaches to a practicable solution. Recently, information-theoretic methods and nonparametric statistical methods have been brought to bear on the problem of estimating configurational entropy from molecular simulations. This special issue of Entropy will provide a forum for contributions on both theoretical and computational aspects of the entropic characteristics of complex systems.

Vladimir Hnizdo, Ph. D.
Guest Editor

Related Special Issues in other Journals

Gibbs Paradox and Its Resolutions in Entropy

Submission

All manuscripts should be submitted to entropy@mdpi.org with a copy to the Guest Editor. Manuscripts can be submitted until the deadline. Papers will be published continuously (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are refereed through a peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Entropy is an international peer-reviewed Open Access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this Open Access journal is 1000 CHF per accepted paper.

• configurational entropy or configuration entropy
• configurational free energy
• entropy of mixing
• entropy
• thermodynamics
• statistical mechanics
• information theory
• mutual information
• nearest neighbor
• complex systems
• dimension reduction
• many-body correlations
• non-Gaussian correlations
• molecular simulations
• receptor-ligand binding

Title: Configurational Entropy and Phase Transitions in Simple Systems
Authors: Stephen Berry and Boris Smirnov
Affiliation: Office: 929 E. 57th St., GCIS E 129, Chicago, IL 60637, USA; E-Mail: berry@uchicago.edu
Abstract: to be added

Type of Paper: Review
Title: On the Physics of Pressure Effects on Structures Formed by Biological Self-Assembly
Author: Takashi Yoshidome
Affiliation: Institute of Advanced Energy, Kyoto University, Japan; E-Mail: t-yoshidome@iae.kyoto-u.ac.jp
Abstract: Pressure strongly affects the structures formed by biological self-assembly such as the native structure of a protein and the amyloid fibril. For example, the denaturation of proteins and the dissolution of amyloid fibrils occur at high pressures. In this paper, we review a general framework of pressure effects on structures formed by biological self-assembly wherein the translational entropy of water molecule is an essential factor. Our findings are as follows: At low pressures, the structures almost minimizing the excluded volume (EV) generated for solvent particles are stable. On the other hand, at high pressures, the structures possessing the largest possible water-accessible surface area together with sufficiently small EV turn more stable in terms of the translational entropy of water.