Repository of University of Nova Gorica

Show document
A+ | A- | Help | SLO | ENG

Title:Accurate estimation of the entropy of rotation-translation probability distributions
Authors:ID Fogolari, Federico (Author)
ID Dongmo Foumthuim, Cedrix Jurgal (Author)
ID Fortuna, Sara (Author)
ID Soler, Miguel Angel (Author)
ID Corazza, Alessandra (Author)
ID Esposito, Gennaro (Author)
Files:This document has no files that are freely available to the public. This document may have a physical copy in the library of the organization, check the status via COBISS. Link is opened in a new window
Work type:Not categorized
Typology:1.01 - Original Scientific Article
Organization:UNG - University of Nova Gorica
Abstract: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.
Keywords:entropy, probability distribution, molecular dynamics, nearest-neighbor
Year of publishing:2016
Number of pages:1-8
Numbering:12, 1
PID:20.500.12556/RUNG-2693 New window
COBISS.SI-ID:4534779 New window
DOI:10.1021/acs.jctc.5b00731 New window
Publication date in RUNG:11.10.2016
Copy citation
Average score:(0 votes)
Your score:Voting is allowed only for logged in users.
Share:Bookmark and Share

Hover the mouse pointer over a document title to show the abstract or click on the title to get all document metadata.

Record is a part of a journal

Title:Journal of Chemical Theory and Computation
Shortened title:J. Chem. Theory Comput.
Publisher:American Chemical Society
Year of publishing:2016