Molecular Simulations
Monte Carlo and molecular dynamics simulations are being used in combination with statistical mechanical theories to understand thermodynamics, structure, and kinetics of biomolecules in aqueous solutions. Special emphasis is placed on understanding and relating water structure near different solutes and in different environments to resulting interactions (e.g., hydrophilic and hydrophobic interactions). Molecular simulation techniques are also being applied to polymeric systems to understand penetrant solubility and diffusivity in polymers. |
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