New methods for Quantum Biochemistry in Solution

Ab initio quantum chemistry methods are now both accurate and practical when applied to gasphase calculations, but useful applications of these techniques to most biological and biomedicalprocesses will not be feasible until they can be used for realistic and precise calculations of solvatedsystems. We propose to use its PS-GVB code, a reliable and efficient general purpose ab initio electronicstructure program, together with a new finite element Poisson-Boltzmann (FEPB) solver to treat complexbiological systems in solution. During Phase I, we plan to increase the functionality of the PS-GVB-FEPBsoftware. These improvements will include the ability to perform analytical derivatives of the solvationenergy of large molecules and calculate pKa values. In Phase II, the software will be further expandedto allow it to carry out practical energy calculations for drugs binding to proteins.