Condensed-phase optimized molecular potentials for atomistic simulation

Condensed-phase Optimized Molecular Potentials for Atomistic Simulation Studies. 

A computational model based on molecular dynamics was developed to predict the miscibility of indomethacin in the carriers polyethylene oxide (PEO), glucose, and sucrose (Gupta et al. 2011). The cohesive energy density and the solubility parameters were determined by simulations using the condensed-phase optimized molecular potentials for atomistic simulation studies (COMPASS) force field. The simulations predicted miscibility for indomethacin with PEO (A5 < 2), borderline miscibility with sucrose (A5 < 7), and immiscibility with glucose (A5 > 10 Table 2.2). 

COMPASS = Condensed-phase optimized molecular potentials for atomistic simulation studies... 

Looking at the structure of HMR, it is clear that it occupies several sites on the surface. Some optimized adsorption structures on Pd(lll) surface modeled by molecular mechanics (MM) with the COMPASS (Condensed-phase Optimized Molecular Potentials for Atomistic Simulation Studies) force field are presented in Fig. 7.9. As the force fields cannot properly model chemisorption and, consequently, exact structures of the adsorbed molecules, the role of the metal surface in the MM calculations was mainly to act as a steric constraint. Depending on the adsorption structure, HMR covers 10-20 Pd surface atoms. 

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