Abstract
Language | English |
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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 |
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Country | United Kingdom |
City | Glasgow |
Period | 7/06/12 → 7/06/12 |
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Keywords
- computational biomolecular design
- De Novo designed molecules
- solvation
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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
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 -