Fluctuation theory of molecular association and conformational equilibria

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dc.contributor.author Jiao, Yuanfang
dc.contributor.author Smith, Paul E.
dc.date.accessioned 2011-08-18T19:48:05Z
dc.date.available 2011-08-18T19:48:05Z
dc.date.issued 2011-08-18
dc.identifier.uri http://hdl.handle.net/2097/12045
dc.description.abstract General expressions relating the effects of pressure, temperature, and composition on solute association and conformational equilibria using the fluctuation theory of solutions are provided. The expressions are exact and can be used to interpret experimental or computer simulation data for any multicomponent mixture involving molecules of any size and character at any composition. The relationships involve particle-particle, particle-energy, and energy-energy correlations within local regions in the vicinity of each species involved in the equilibrium. In particular, it is demonstrated that the results can be used to study peptide and protein association or aggregation, protein denaturation, and protein-ligand binding. Exactly how the relevant fluctuating properties may be obtained from experimental or computer simulation data are also outlined. It is shown that the enthalpy, heat capacity, and compressibility differences associated with the equilibrium process can, in principle, be obtained from a single simulation. Fluctuation based expressions for partial molar heat capacities, thermal expansions, and isothermal compressibilities are also provided. en_US
dc.relation.uri http://jcp.aip.org/resource/1/jcpsa6/v135/i1/p014502_s1 en_US
dc.rights Copyright 2011 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. en
dc.subject Aggregation en_US
dc.subject Association en_US
dc.subject Compressibility en_US
dc.subject Enthalpy en_US
dc.subject Molecular biophysics en_US
dc.subject Molecular configurations en_US
dc.subject Proteins en_US
dc.subject Specific heat en_US
dc.subject Thermal expansion en_US
dc.title Fluctuation theory of molecular association and conformational equilibria en_US
dc.type Article (publisher version) en_US
dc.date.published 2011 en_US
dc.citation.doi doi:10.1063/1.3601342 en_US
dc.citation.issue 1 en_US
dc.citation.jtitle The Journal of Chemical Physics en_US
dc.citation.volume 135 en_US
dc.contributor.authoreid pesmith en_US

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