Molecular Theories of Solvation: Applications to Biomolecular Thermodynamics

Research output: Contribution to conferencePoster

Abstract

Solvation plays a fundamental role in determining biomolecular thermodynamics. The integral equation theory (IET) of molecular liquids is a powerful method for the description of structural and thermodynamical parameters of molecules in solutions. Although IET has been an active topic of academic research for many years, in its common form the theory does not permit accurate calculations of solvation thermodynamics across multiple classes of molecules, which has prevented it from being widely used in many practical applications. We have developed a free energy functional (3D RISM/UC), which allows hydration free energies to be calculated accurately within the scope of IET. The model is easily implemented using existing computational software, which makes it immediately suitable for use in a wide range of industrial and academic applications. Applications of the 3D RISM/UC free energy functional for calculating host-guest binding free energies and the intrinsic aqueous solubility of crystalline organic molecules will be presented.
Original languageEnglish
Publication statusUnpublished - 26 Nov 2012
EventBiomolecular Thermodynamics Conference - Institute of Physicists - London, United Kingdom
Duration: 26 Nov 201227 Nov 2012

Conference

ConferenceBiomolecular Thermodynamics Conference - Institute of Physicists
CountryUnited Kingdom
CityLondon
Period26/11/1227/11/12

Fingerprint

Solvation
Free energy
Thermodynamics
Integral equations
Molecules
Hydration
Solubility
Crystalline materials
Liquids

Keywords

  • RISM
  • solvation
  • biomolecular
  • thermodynamics
  • chemistry
  • phyics
  • protein
  • interaction

Cite this

Palmer, D., & Fedorov, M. (2012). Molecular Theories of Solvation: Applications to Biomolecular Thermodynamics. Poster session presented at Biomolecular Thermodynamics Conference - Institute of Physicists, London, United Kingdom.
Palmer, David ; Fedorov, Maxim. / Molecular Theories of Solvation: Applications to Biomolecular Thermodynamics. Poster session presented at Biomolecular Thermodynamics Conference - Institute of Physicists, London, United Kingdom.
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author = "David Palmer and Maxim Fedorov",
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Palmer, D & Fedorov, M 2012, 'Molecular Theories of Solvation: Applications to Biomolecular Thermodynamics' Biomolecular Thermodynamics Conference - Institute of Physicists, London, United Kingdom, 26/11/12 - 27/11/12, .

Molecular Theories of Solvation: Applications to Biomolecular Thermodynamics. / Palmer, David; Fedorov, Maxim.

2012. Poster session presented at Biomolecular Thermodynamics Conference - Institute of Physicists, London, United Kingdom.

Research output: Contribution to conferencePoster

TY - CONF

T1 - Molecular Theories of Solvation: Applications to Biomolecular Thermodynamics

AU - Palmer, David

AU - Fedorov, Maxim

PY - 2012/11/26

Y1 - 2012/11/26

N2 - Solvation plays a fundamental role in determining biomolecular thermodynamics. The integral equation theory (IET) of molecular liquids is a powerful method for the description of structural and thermodynamical parameters of molecules in solutions. Although IET has been an active topic of academic research for many years, in its common form the theory does not permit accurate calculations of solvation thermodynamics across multiple classes of molecules, which has prevented it from being widely used in many practical applications. We have developed a free energy functional (3D RISM/UC), which allows hydration free energies to be calculated accurately within the scope of IET. The model is easily implemented using existing computational software, which makes it immediately suitable for use in a wide range of industrial and academic applications. Applications of the 3D RISM/UC free energy functional for calculating host-guest binding free energies and the intrinsic aqueous solubility of crystalline organic molecules will be presented.

AB - Solvation plays a fundamental role in determining biomolecular thermodynamics. The integral equation theory (IET) of molecular liquids is a powerful method for the description of structural and thermodynamical parameters of molecules in solutions. Although IET has been an active topic of academic research for many years, in its common form the theory does not permit accurate calculations of solvation thermodynamics across multiple classes of molecules, which has prevented it from being widely used in many practical applications. We have developed a free energy functional (3D RISM/UC), which allows hydration free energies to be calculated accurately within the scope of IET. The model is easily implemented using existing computational software, which makes it immediately suitable for use in a wide range of industrial and academic applications. Applications of the 3D RISM/UC free energy functional for calculating host-guest binding free energies and the intrinsic aqueous solubility of crystalline organic molecules will be presented.

KW - RISM

KW - solvation

KW - biomolecular

KW - thermodynamics

KW - chemistry

KW - phyics

KW - protein

KW - interaction

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M3 - Poster

ER -

Palmer D, Fedorov M. Molecular Theories of Solvation: Applications to Biomolecular Thermodynamics. 2012. Poster session presented at Biomolecular Thermodynamics Conference - Institute of Physicists, London, United Kingdom.