Free Energy Simulations Over Creation/Annihilation Paths for a Flexible Solute |
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| Authors: | Mihaly Mezei |
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| Institution: | Department of Physiology and Biophysics, Mount Sinai School of Medicine , NYU , New York , NY , 10029 , USA |
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| Abstract: | The inclusion of molecular flexibility into free energy simulations over creation/annihilation paths has been analyzed. A new formalism is presented for such simulations with the intramolecular degrees of freedom being active during the simulation and a recently introduced path is reviewed that allows the inclusion of the flexibility using separate simulations. |
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| Keywords: | Free Energy Simulation Flexible Solute Creation/annihilation Path Scaled Constraint Method |
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