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Configurational Entropy

Special Issue Information

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.

Dr. Vladimir Hnizdo
Guest Editor

Keywords

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

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