Marsac Lab Proposed Research Activities on HPC

Projects:

We are interested in the polymer conformation and preferential adsorption in mixed organic solvents and solvent-drug combinations in solutions relevant to spray dry processing of amorphous dispersions. It is hypothesized that solution state structures may be retained in the solid state of spray dried amorphous dispersions and as such an understanding of solution state properties is desired. We will be using model drug and polymer compounds that have been examined previously by the Anderson lab in the college of pharmacy (such as felodipine, polyvinylpyrrolidone, and HPMC-AS). Solvents of interest include methanol, acetone, and water along with their mixtures.

This is the first computational study initiated in the Marsac lab, with Matt Defrese (Graduate Student in Dr. Marsac’s Lab) and Dr. Joshua Shraberg (PostDoc in Dr. Marsac’s Lab) will be the active researchers on the project. Dr. Shraberg has extensive prior history in the use of molecular dynamics simulations which will be leveraged in the execution of these studies. Dr. Marsac will be involved in conveying and interpretation of the results but will not be involved in the computational work itself. The computational work from these results are intended to be compared with experimental work derived from light scattering and viscometric methods in the solution state and with nuclear magnetic resonance studies for the solid-state.

Personnel (for all proposed projects):

Matt Defrese – Graduate Student, Marsac Lab, College of Pharmacy, UKY
Joshua Shraberg – Post-Doc, Marsac Lab, College of Pharmacy, UKY
Patrick Marsac – PI, Associate Professor, Marsac Lab, College of Pharmacy, UKY

Software:

AMBER 14

Gaussian 09

NAMD 2.13

Computational Methods:

We will apply classical MD simulations to assess polymer conformation and preferential adsorption in the solution state of model drug-polymer-solvent compositions that are relevant to spray dried amorphous dispersion systems. Free energy calculations will also be conducted for select compositions to assess how initial solution state conditions may influence the stability of the prepared solid state dispersions after solvent removal. These studies are intended to be completed with ABMER or NAMD. Gaussian may be used for further force field development as found to be necessary.

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