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Breakthroughs In Obtaining Qm/Mm Free Energies, Phillip S. Hudson
Breakthroughs In Obtaining Qm/Mm Free Energies, Phillip S. Hudson
USF Tampa Graduate Theses and Dissertations
The computation of free energy is pivotal to understanding the fundamental nature of chemical phenomena. That is, whether a specific molecular outcome occurs spontaneously or is inherently unfavorable. The need to do this with consistent accuracy begs for the use of quantum mechanical (QM) methods. However, techniques for directly computing free energy differences with QM or mixed QM/MM methods are untenable, as the computational expense is quite exorbitant. At present, the most feasible approach for obtaining QM/MM free energies is employing the so-called indirect cycle, which relies on accurately computing free energy differences between low (e.g., molecular mechanical, MM) and …