Accurate Estimation of the Entropy of Rotation-Translation Probability Distributions

Autor: Federico Fogolari, Cedrix J. Dongmo Foumthuim, Sara Fortuna, Alessandra Corazza, Miguel A. Soler, Gennaro Esposito
Přispěvatelé: Fogolari, Federico, DONGMO FOUMTHUIM, Cedrix Jurgal, Fortuna, Sara, Soler, Miguel A, Corazza, Alessandra, Esposito, Gennaro
Jazyk: angličtina
Rok vydání: 2016
Předmět:
0301 basic medicine
Mathematical optimization
PARTICLE MESH EWALD
LIQUID WATER
Computer science
Entropy
Configuration entropy
CONFIGURATIONAL ENTROPY
Translational-Rotational Entropy
BINDING AFFINITIES
Maximum entropy spectral estimation
Molecular Dynamics Simulation
01 natural sciences
Binary entropy function
Entropy estimation
03 medical and health sciences
0103 physical sciences
Entropy (information theory)
Prealbumin
Physical and Theoretical Chemistry
Free Energy
Settore CHIM/02 - Chimica Fisica
COMPLEX-MOLECULES
010304 chemical physics
POTENTIAL FUNCTIONS
MOLECULAR-DYNAMICS
THERMODYNAMIC PROPERTIES
CONFORMATIONAL ENTROPY
DISTANCE METRICS
Principle of maximum entropy
Proteins
Algorithms
Protein Dimerizations
kth nearest neighbours method
Conformational entropy
Computer Science Applications
Settore FIS/02 - Fisica Teorica
Modelli e Metodi Matematici

030104 developmental biology
Probability distribution
Translational-Rotational Entropy
Free Energy
kth nearest neighbours method

Algorithm
Dimerization
Popis: The estimation of rotational and translational entropies in the context of ligand binding has been the subject of long-time investigations. The high dimensionality (six) of the problem and the limited amount of sampling often prevent the required resolution to provide accurate estimates by the histogram method. Recently, the nearest-neighbor distance method has been applied to the problem, but the solutions provided either address rotation and translation separately, therefore lacking correlations, or use a heuristic approach. Here we address rotational–translational entropy estimation in the context of nearest-neighbor-based entropy estimation, solve the problem numerically, and provide an exact and an approximate method to estimate the full rotational–translational entropy.
Databáze: OpenAIRE