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Structure and function of transporters from molecular dynamics simulations Serdar Kuyucak

Structure and function of transporters from molecular dynamics simulations Serdar Kuyucak University of Sydney. Transporter families. Two major families: Primary active transporters use the energy from ATP (e.g. Na-K pump, ABC transporters)

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545 views • 43 slides

Applications of relative free energy calculations

Relative free energies are useful in two contexts: 1. Calculation of the free energy of binding of a ligand relative to bulk. This is the most common application. The simplest examples are binding of ions. As the ligand gets more complex, it becomes less accurate.

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436 views • 30 slides

Structure, Dynamics and Energetics of siRNA-Cationic Vector Complexation:

Structure, Dynamics and Energetics of siRNA-Cationic Vector Complexation: A Molecular Dynamics Study. Defang Ouyang a,b , Hong Zhang a , Harendra Parekh b and Sean Smith a. Centre for Computational Molecular Science a , School of Pharmacy b

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162 views • 1 slides

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Binding free energies - PowerPoint PPT Presentation

Structure and function of transporters from molecular dynamics simulations Serdar Kuyucak

Applications of relative free energy calculations

Structure, Dynamics and Energetics of siRNA-Cationic Vector Complexation: