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Accurate estimation of the entropy of rotation-translation probability distributions
Federico Fogolari, Cedrix Jurgal Dongmo Foumthuim, Sara Fortuna, Miguel Angel Soler, Alessandra Corazza, Gennaro Esposito
Izvirni znanstveni članek
Oznake: entropy;probability distribution;molecular dynamics;nearest-neighbor;
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 ...
Leto: 2016 Vir: Repozitorij Univerze v Novi Gorici (RUNG)
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