Browsing Τμήμα Φυσικής / Department of Physics by Subject "Macromolecules"
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Article
Continuum treatment of long-range interactions in free energy calculations. Application to protein-ligand binding
(1997)A method is proposed to include long-range electrostatic interactions in free energy calculations that involve the creation or deletion of net charges in a macromolecule. The vicinity of the mutation site is treated ...
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Article
Inelastic electron tunneling erases coupling-pathway interferences
(2004)Theoretical analysis of nonadiabatic electron-transfer reactions in molecules usually assumes that electron amplitude propagates coherently from the reductant to the oxidant via covalent and noncovalent coupling pathways. ...