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Št. zadetkov: 2
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)
Distance-based configurational entropy of proteins from molecular dynamics simulations
Federico Fogolari, Alessandra Corazza, Sara Fortuna, Miguel Angel Soler, Bryan VanSchouwen, Giorgia Brancolini, Stefano Corni, Giuseppe Melacini, Gennaro Esposito
Izvirni znanstveni članek
Oznake: entropy;protein;molecular dynamics;simulations;
Estimation of configurational entropy from molecular dynamics trajectories is a difficult task which is often performed using quasi-harmonic or histogram analysis. An entirely different approach, proposed recently, estimates local density distribution around each conformational sample by measuring t ...
Leto: 2015 Vir: Repozitorij Univerze v Novi Gorici (RUNG)
Št. zadetkov: 2
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