Water is a crucial biomolecule in biology, as it plays a significant role in binding between biomolecules, protein folding, and biopolymer conformational changes. However, the understanding of water as a fluid and solvent is still limited. Current models for solvation are expensive and often inaccurate, leading to erroneous predictions. A better approach to water modelling is needed, which is both fast and physical. The project aims to develop an analytical model of solvation for biomolecules of different shapes and sizes, comparing results with experimentally measurable quantities. The major outcomes include developing an ultrafast model of solvation in water, which could significantly impact investigating complex processes in biology and chemistry theoretically and contribute to health science problems from a molecular approach. The theoretical foundations will be based on statistical mechanics, which calculates the properties of a system with a macroscopic number of atoms/molecules. The project will work on spherical solutes, non-spherical solutes, and complex solutes with multiple interaction sites.
Jawaharlal Nehru University, Delhi (110067)
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