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Updated: May 26, 2026
12:11
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Computing the thermodynamic contributions of interfacial water
1Department of Chemistry, City College of New York, New York, NY, USA.
Methods in Molecular Biology (Clifton, N.J.)
|December 21, 2011
Summary
Ordered water molecules significantly impact biomolecular binding affinity. Inhomogeneous Fluid Solvation Theory (IFST), implemented in the STOW package, calculates these water molecules' thermodynamic contributions.
Area of Science:
- Biochemistry and computational chemistry
Background:
- Water molecules at biomolecular interfaces or displaced from hydrophobic cavities are key to binding affinity.
- Inhomogeneous Fluid Solvation Theory (IFST) is a method for calculating the thermodynamic contributions of these water molecules.
Purpose of the Study:
- To provide an overview of IFST and its applications.
- To describe the use of the computational package STOW for calculating thermodynamic contributions of ordered water molecules.
Main Methods:
- Application of Inhomogeneous Fluid Solvation Theory (IFST).
- Development of the computational package Solvation Thermodynamics of Ordered Water (STOW).
Main Results:
- IFST has been successfully applied to interfacial water molecules, both individually and in clusters.
- The STOW package provides a practical tool for these calculations.
Conclusions:
- Ordered water molecules play a crucial role in modulating binding affinity.
- STOW facilitates the computation of these critical thermodynamic contributions, advancing molecular interaction studies.
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