Computational biomolecular design: predicting the solvation behaviour of De Novo designed molecules

Research output: Contribution to conferencePoster

Abstract

Understanding the solvation behaviour of bioactive molecules is a fundamental step in biomolecular design: from predicting the bioavailability of novel pharmaceuticals, to assessing the environment fate of potential pollutants. 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 such as computational drug design. We have developed a free energy functional (3D RISM/UC), which allows hydration free energies to be calculated accurately for molecules ranging from simple alkanes to pharmaceuticals. It is shown that this method can be used to calculate the intrinsic aqueous solubility of crystalline druglike molecules. Our approach is easily implemented using existing computational software, which makes it immediately suitable for use in a wide range of industrial and academic applications.

Conference

ConferenceUniversity of Strathclyde Research Day 2012
CountryUnited Kingdom
CityGlasgow
Period7/06/127/06/12

Fingerprint

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

Keywords

  • computational biomolecular design
  • De Novo designed molecules
  • solvation

Cite this

Palmer, D. (2012). Computational biomolecular design: predicting the solvation behaviour of De Novo designed molecules. Poster session presented at University of Strathclyde Research Day 2012, Glasgow, United Kingdom.
Palmer, David. / Computational biomolecular design: predicting the solvation behaviour of De Novo designed molecules. Poster session presented at University of Strathclyde Research Day 2012, Glasgow, United Kingdom.
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title = "Computational biomolecular design: predicting the solvation behaviour of De Novo designed molecules",
abstract = "Understanding the solvation behaviour of bioactive molecules is a fundamental step in biomolecular design: from predicting the bioavailability of novel pharmaceuticals, to assessing the environment fate of potential pollutants. 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 such as computational drug design. We have developed a free energy functional (3D RISM/UC), which allows hydration free energies to be calculated accurately for molecules ranging from simple alkanes to pharmaceuticals. It is shown that this method can be used to calculate the intrinsic aqueous solubility of crystalline druglike molecules. Our approach is easily implemented using existing computational software, which makes it immediately suitable for use in a wide range of industrial and academic applications.",
keywords = "computational biomolecular design, De Novo designed molecules , solvation",
author = "David Palmer",
year = "2012",
month = "6",
day = "7",
language = "English",
note = "University of Strathclyde Research Day 2012 ; Conference date: 07-06-2012 Through 07-06-2012",

}

Palmer, D 2012, 'Computational biomolecular design: predicting the solvation behaviour of De Novo designed molecules' University of Strathclyde Research Day 2012, Glasgow, United Kingdom, 7/06/12 - 7/06/12, .

Computational biomolecular design: predicting the solvation behaviour of De Novo designed molecules. / Palmer, David.

2012. Poster session presented at University of Strathclyde Research Day 2012, Glasgow, United Kingdom.

Research output: Contribution to conferencePoster

TY - CONF

T1 - Computational biomolecular design: predicting the solvation behaviour of De Novo designed molecules

AU - Palmer, David

PY - 2012/6/7

Y1 - 2012/6/7

N2 - Understanding the solvation behaviour of bioactive molecules is a fundamental step in biomolecular design: from predicting the bioavailability of novel pharmaceuticals, to assessing the environment fate of potential pollutants. 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 such as computational drug design. We have developed a free energy functional (3D RISM/UC), which allows hydration free energies to be calculated accurately for molecules ranging from simple alkanes to pharmaceuticals. It is shown that this method can be used to calculate the intrinsic aqueous solubility of crystalline druglike molecules. Our approach is easily implemented using existing computational software, which makes it immediately suitable for use in a wide range of industrial and academic applications.

AB - Understanding the solvation behaviour of bioactive molecules is a fundamental step in biomolecular design: from predicting the bioavailability of novel pharmaceuticals, to assessing the environment fate of potential pollutants. 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 such as computational drug design. We have developed a free energy functional (3D RISM/UC), which allows hydration free energies to be calculated accurately for molecules ranging from simple alkanes to pharmaceuticals. It is shown that this method can be used to calculate the intrinsic aqueous solubility of crystalline druglike molecules. Our approach is easily implemented using existing computational software, which makes it immediately suitable for use in a wide range of industrial and academic applications.

KW - computational biomolecular design

KW - De Novo designed molecules

KW - solvation

M3 - Poster

ER -

Palmer D. Computational biomolecular design: predicting the solvation behaviour of De Novo designed molecules. 2012. Poster session presented at University of Strathclyde Research Day 2012, Glasgow, United Kingdom.