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Molecular Dynamics simulations of track formation at different ensembles
(2013-01-01)
A series of Molecular Dynamics simulations of thermal spikes has been run in zircon. For two different ensembles: microcanonical one and a combination of microcanonical one acting on the simulation core with Langevin one ...
Molecular Dynamics simulations of track formation at different ensembles
(2013-01-01)
A series of Molecular Dynamics simulations of thermal spikes has been run in zircon. For two different ensembles: microcanonical one and a combination of microcanonical one acting on the simulation core with Langevin one ...
Current trends in molecular modeling methods applied to the study of cyclodextrin complexes
(Springer, 2018-02)
In this review the authors present an overview of different molecular modeling campaigns dealing with the study and characterization of cyclodextrins (CDs) inclusion complexes with applicability to diverse biomedical and ...
The effect of confinement on the electronic energy and polarizability of a hydrogen molecular ion
(Wiley-Blackwell, 2016-04-05)
The electronic energy and the polarizability of a confined hydrogen molecular ion in the ground state and the first excited state, for cavities of different volumes, are calculated using the variational method. In the ...
Design Of A New Molecularly Imprinted Polymer Selective For Hydrochlorothiazide Based On Theoretical Predictions Using Gibbs Free Energy
(Soc Brasileira QuimicaSão Paulo, 2016)
Thermodynamic and structural aspects of molecular recognition in mannose-binding protein complexes: a theoretical study over HRP-ArtinM association
(Springer, 2021-03-15)
The biomolecular recognition of D-mannose-binding lectin from Artocarpus heterophyllus (ArtinM) by Horseradish Peroxidase (HRP) mediated by glycosylation allows their application in a multitude of biological systems. The ...