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Ensemble molecular dynamics for predicting binding energies of DNA intercalators. [PDF]
RSC AdvPushkaran AC, Arabi AA.
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The quantitative contribution of different Photosystem II compartments to non-photochemical quenching in Arabidopsis. [PDF]
Nat CommunNicol L +7 more
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From Hydrogen Bonding to Hydrophobic Control: The Shifting Solvation Mechanism of Ibuprofen in Deep Eutectic Solvents. [PDF]
J Phys Chem BPiccoli V, Pádua A, Martínez L.
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Influence of access cavity design on instrumentation efficiency in 3D-printed replicas of mandibular incisors with Vertucci Type III canals. [PDF]
BMC Oral HealthWang L +7 more
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250 magnetic tunnel junctions-based probabilistic Ising machine. [PDF]
Nat CommunYang S +6 more
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Journal of Chemical Theory and Computation, 2013
A statistical mechanics description of complex molecular systems involves the determination of ensembles of conformations that represent their Boltzmann distributions. The observable properties of these systems can be then predicted by calculating averages over such ensembles. In principle, given accurate energy functions and efficient sampling methods,
C. Camilloni, A. Cavalli, M. Vendruscolo
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A statistical mechanics description of complex molecular systems involves the determination of ensembles of conformations that represent their Boltzmann distributions. The observable properties of these systems can be then predicted by calculating averages over such ensembles. In principle, given accurate energy functions and efficient sampling methods,
C. Camilloni, A. Cavalli, M. Vendruscolo
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The Replica Trick in the Frame of Replica Interpolation
2019As it is very well known, for disordered models of statistical mechanics, the celebrated “replica trick” is based on the idea that the annealed averages for replicated systems give some relevant information on the original system. We give a new interpretation of the replica trick in the general frame of interpolation on the number of replicas ...
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