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Using molecular dynamics experiments, we analyze the association of "Janus" 6-amino-6-deoxy-2O-carboxymethyl-β-cyclodextrins (JCD) in aqueous solutions. In JCD dimers, the free energy associated with the primary-rim-sec...

MolProbity is a structure-validation web service that provides broad-spectrum solidly based evaluation of model quality at both the global and local levels for both proteins and nucleic acids. It relies heavily on the po...

Adequate initial configurations for molecular dynamics simulations consist of arrangements of molecules distributed in space in such a way to approximately represent the system's overall structure. In order that the simu...