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Accuracy assessment of an automated MMGBSA-based protocol to estimate binding free energies on the PDBbind data set
(2015)
In the drug discovery process, one of the more challenging issues is the calculation of the free binding
energies (DG) of a large set of small molecules to molecular targets of clinical interest. In this regard, ...
Avaliação das principais t́cnicas para obtenção de MPPT de paińis fotovoltaicos
(2010-12-01)
Electrical energy from photovoltaic panels (PV) has became an increasing viable alternative because of the great concern for environmental preservation and the possibility of the reduction of the conventional fuels, and ...
Avaliação das principais t́cnicas para obtenção de MPPT de paińis fotovoltaicos
(2010-12-01)
Electrical energy from photovoltaic panels (PV) has became an increasing viable alternative because of the great concern for environmental preservation and the possibility of the reduction of the conventional fuels, and ...
A path collective variable for extracting free energy profiles from cryo-electron microscopy
(Grupo de Magnetismo y SimulaciónMedellín - Colombia, 2022)
Thermodynamic study of benzocaine insertion into different lipid bilayers
(American Institute of Physics, 2011-10)
Despite the general consensus concerning the role played by sodium channels in the molecular mechanism of local anesthetics, the potency of anaesthetic drugs also seems to be related with their solubility in lipid bilayers. ...
On the accurate estimation of free energies using the jarzynski equality
(John Wiley & Sons Inc, 2019-02)
The Jarzynski equality is one of the most widely celebrated and scrutinized nonequilibrium work theorems, relating free energy to the external work performed in nonequilibrium transitions. In practice, the required ensemble ...