CALCULATION OF SOLVATION FREE ENERGIES OF AMINES

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In various free energy of binding calculations used to estimate host-guest affinities an important issue is solvation free energy of the host and guest. Predicted binding free energy is greatly affected by solvation model used. Development of accurate solvation model is therefore a necessary step on our way to accurate binding free energy calculations. A typical model systems used to study solvation free energies are amines because of their hard to reproduce anomalous solvation. We decided to study solvation of amines using the results of some most recent ab initio calculations and our newest force field under development including lone pairs and polarizabilities. These simulations will serve as a test of our new force field. Molecular graphics at the Computer Graphics Laboratory is used to check the structure of the water box, the correct geometry of amine-water complexes and hydrogen bonds, and to check shrinking of amine bonds during free energy perturbation.