### Abstract

Language | English |
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Publication status | Unpublished - 20 Aug 2014 |

Event | Modelling Molecules and Materials – M3 MGMS Meeting - University of Strathclyde, Glasgo, United Kingdom Duration: 20 Aug 2014 → 22 Aug 2014 |

### Conference

Conference | Modelling Molecules and Materials – M3 MGMS Meeting |
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Country | United Kingdom |

City | Glasgo |

Period | 20/08/14 → 22/08/14 |

### Fingerprint

### Keywords

- molecular modelling
- computational chemistry
- solvation
- quantum mechanics
- molecular mechanics

### Cite this

*Solvation thermodynamics of biomolecules from the integral equation theory of molecular liquids*. Modelling Molecules and Materials – M3 MGMS Meeting, Glasgo, United Kingdom.

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**Solvation thermodynamics of biomolecules from the integral equation theory of molecular liquids.** / Palmer, David; Misin, Maksim; Fedorov, Maxim.

Research output: Contribution to conference › Speech

TY - CONF

T1 - Solvation thermodynamics of biomolecules from the integral equation theory of molecular liquids

AU - Palmer, David

AU - Misin, Maksim

AU - Fedorov, Maxim

PY - 2014/8/20

Y1 - 2014/8/20

N2 - The integral equation theory (IET) of molecular liquids is a versatile method for the calculation of structural and thermodynamic parameters of molecules in solutions. Although IET has been an active topic of academic research for many years, until recently the theory has not permitted accurate calculations of solvation thermodynamics across multiple classes of molecules, which has prevented it from being widely used in many practical applications. We will discuss several new free energy functionals that allow hydration free energies to be calculated accurately within the scope of IET. These methods are easily implemented using existing computational software, which make them immediately suitable for use in a wide range of industrial and academic applications. Applications of these methods for calculating host-guest binding free energies and the intrinsic aqueous solubility of crystalline organic molecules will be presented.

AB - The integral equation theory (IET) of molecular liquids is a versatile method for the calculation of structural and thermodynamic parameters of molecules in solutions. Although IET has been an active topic of academic research for many years, until recently the theory has not permitted accurate calculations of solvation thermodynamics across multiple classes of molecules, which has prevented it from being widely used in many practical applications. We will discuss several new free energy functionals that allow hydration free energies to be calculated accurately within the scope of IET. These methods are easily implemented using existing computational software, which make them immediately suitable for use in a wide range of industrial and academic applications. Applications of these methods for calculating host-guest binding free energies and the intrinsic aqueous solubility of crystalline organic molecules will be presented.

KW - molecular modelling

KW - computational chemistry

KW - solvation

KW - quantum mechanics

KW - molecular mechanics

UR - http://www.m3glasgow.org.uk/

M3 - Speech

ER -