Repozitorij Univerze v Novi Gorici

Izpis gradiva
A+ | A- | Pomoč | SLO | ENG

Naslov:Accurate estimation of the entropy of rotation-translation probability distributions
Avtorji:ID Fogolari, Federico (Avtor)
ID Dongmo Foumthuim, Cedrix Jurgal (Avtor)
ID Fortuna, Sara (Avtor)
ID Soler, Miguel Angel (Avtor)
ID Corazza, Alessandra (Avtor)
ID Esposito, Gennaro (Avtor)
Datoteke: Gradivo nima datotek, ki so prostodostopne za javnost. Gradivo je morda fizično dosegljivo v knjižnici fakultete, zalogo lahko preverite v COBISS-u. Povezava se odpre v novem oknu
Jezik:Angleški jezik
Vrsta gradiva:Delo ni kategorizirano
Tipologija:1.01 - Izvirni znanstveni članek
Organizacija:UNG - Univerza v Novi Gorici
Opis: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.
Ključne besede:entropy, probability distribution, molecular dynamics, nearest-neighbor
Leto izida:2016
Št. strani:1-8
Številčenje:12, 1
PID:20.500.12556/RUNG-2693 Novo okno
COBISS.SI-ID:4534779 Novo okno
DOI:10.1021/acs.jctc.5b00731 Novo okno
NUK URN:URN:SI:UNG:REP:TE784XSK
Datum objave v RUNG:11.10.2016
Število ogledov:5636
Število prenosov:0
Metapodatki:XML DC-XML DC-RDF
:
FOGOLARI, Federico, DONGMO FOUMTHUIM, Cedrix Jurgal, FORTUNA, Sara, SOLER, Miguel Angel, CORAZZA, Alessandra in ESPOSITO, Gennaro, 2016, Accurate estimation of the entropy of rotation-translation probability distributions. Journal of Chemical Theory and Computation [na spletu]. 2016. Vol. 12, no. 1, p. 1–8. [Dostopano 7 april 2025]. DOI 10.1021/acs.jctc.5b00731. Pridobljeno s: https://repozitorij.ung.si/IzpisGradiva.php?lang=slv&id=2693
Kopiraj citat
  
Skupna ocena:
0.5
1
1.5
2
2.5
3
3.5
4
4.5
5
(0 glasov)
Vaša ocena:Ocenjevanje je dovoljeno samo prijavljenim uporabnikom.
Objavi na:Bookmark and Share


Postavite miškin kazalec na naslov za izpis povzetka. Klik na naslov izpiše podrobnosti ali sproži prenos.

Gradivo je del revije

Naslov:Journal of Chemical Theory and Computation
Skrajšan naslov:J. Chem. Theory Comput.
Založnik:American Chemical Society
Leto izida:2016
ISSN:1549-9618

Nazaj