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

David Palmer

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

Research output: Contribution to conference › Poster

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.

Original language	English
Publication status	Published - 7 Jun 2012
Event	University of Strathclyde Research Day 2012 - Glasgow, United Kingdom Duration: 7 Jun 2012 → 7 Jun 2012

Conference

Conference	University of Strathclyde Research Day 2012
Country	United Kingdom
City	Glasgow
Period	7/06/12 → 7/06/12

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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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.",

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author = "David Palmer",

year = "2012",

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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 conference › Poster

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

AU - Palmer, David

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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.

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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.