MacroModel Quick Start Guide - ISP

Chapter 5: Other Calculations5.4 MINTA Prediction of Free EnergyMINTA is a powerful tool for estimating free energies from individual conformations orcollections of conformations. Many common methods for estimating the free energy of aconformation do so based on a single point in conformation space (i.e., the exact coordinatesprovided). A key feature of MINTA is that an integration is performed over the normal modesfor each conformation in order to accurately estimate the free energy of the local potentialminimum as a whole. As with other free energy methods, performing multiple MINTA calculationsand taking the appropriate differences among them can yield estimates of binding freeenergies. Note that while MINTA and MacroModel are tightly coupled, additional licensing isneeded to run MINTA.This exercise uses MINTA to estimate the free energy of the substituted thymine structurebased on the results of the conformational search in Section 4.1 on page 41.Figure 5.5. The MINTA panel showing the MINTA tab.58MacroModel 9.7 Quick Start Guide