Shannon Entropy in Quantum Mechanics, Molecular Dynamics, and Modeling

SHANNON ENTROPY IN QUANTUM MECHANICS, MOLECULAR DYNAMICS, AND MODELING 

Calculated electron density distributions can be conveniently studied using SE analysis, which has led to applications in quantum mechanics.  

In addition to its use in quantum mechanics for the past 20 years, SE analysis has more recently been applied to molecular dynamics simulations and conformational analysis. An algorithm has been developed to calculate SE values from dynamics trajectories, and it was shown that entropies of conformational energies of test molecules correlated linearly with their experimental thermodynamic entropies. Using 2-D-lattices and simplified (two-state i.e., hydrophilic-hydrophobic) protein chain representations, SE values for energy distributions produced by different pair-wise interactions were calculated. Potentials leading to their discrimination on the basis of differences in information content were developed.  

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