Accurate Estimation of the Entropy of Rotation–Translation Probability Distributions

• Published in: Journal of chemical theory and computation Vol. 12; no. 1; pp. 1 - 8
• Main Authors: Fogolari, Federico, Dongmo Foumthuim, Cedrix Jurgal, Fortuna, Sara, Soler, Miguel Angel, Corazza, Alessandra, Esposito, Gennaro
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 12.01.2016
• Subjects: Algorithms; Approximation; Binding; Dimerization; Entropy; Estimates; Ligands; Mathematical models; Molecular Dynamics Simulation; Prealbumin - chemistry; Prealbumin - metabolism; Proteins - chemistry; Proteins - metabolism; Sampling; Translations

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 histo...