Proton Transfer im Hydrogen-Bionded Systems
نویسنده
چکیده
The understanding of the effect of a solvent on proton transfer requires the elucidation of the solvent contribution to the free energy of solvation. Due to the high dimensionality of the configuration space involved in the problem, the solvent effect can only be modeled via computer simulation for a complex polyatomic solute. While simulation of rather large systems have recently become relatively routine, the methods for the calculation of free energy from computer simulation has been still recognized as a computationally exacting task1−4. The purpose of this paper is to give a brief overview of the free energy simulation methodology and demonstrate its capabilities on the study of the thermodynamics of the formation of the glycine zwitterion in water.
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für Naturforschung in cooperation with the Max Planck Society for the Advancement of Science under a Creative Commons Attribution 4.0 International License. Dieses Werk wurde im Jahr 2013 vom Verlag Zeitschrift für Naturforschung in Zusammenarbeit mit der Max-Planck-Gesellschaft zur Förderung der Wissenschaften e.V. digitalisiert und unter folgender Lizenz veröffentlicht: Creative Commons Namen...
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