Repository of University of Nova Gorica

Show document
A+ | A- | SLO | ENG

Title:Accurate estimation of the entropy of rotation-translation probability distributions
Authors:Fogolari, Federico (Author)
Dongmo Foumthuim, Cedrix Jurgal (Author)
Fortuna, Sara (Author)
Soler, Miguel Angel (Author)
Corazza, Alessandra (Author)
Esposito, Gennaro (Author)
Files:This document has no files. This document may have a phisical copy in the library of the organization, check the status via COBISS. Link is opened in a new window
Language:English
Work type:Not categorized (r6)
Tipology: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:1, 12
COBISS_ID:4534779  Link is opened in a new window
URN:URN:SI:UNG:REP:TE784XSK
DOI:10.1021/acs.jctc.5b00731 Link is opened in a new window
Views:3205
Downloads:0
Metadata:XML RDF-CHPDL DC-XML DC-RDF
Categories:Document is not linked to any category.
:
  
Average score:(0 votes)
Your score:Voting is allowed only for logged in users.

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
ISSN:1549-9618
Year of publishing:2016

Back