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Continued development of Probabilistic Molecular Dynamics

Available Theoretical/Computational Research Projects Isaac C. Sanchez Statistical Thermodynamics of Polymers with a Biophysics Emphasis. Continued development of Probabilistic Molecular Dynamics Computer/Analytical models for the Cold Denaturation of Proteins

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Continued development of Probabilistic Molecular Dynamics

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  1. Available Theoretical/Computational Research ProjectsIsaac C. SanchezStatistical Thermodynamics of Polymers with a Biophysics Emphasis Continued development of Probabilistic Molecular Dynamics Computer/Analytical models for the Cold Denaturation of Proteins Computer simulation of cell aggregation & growth onto a tissue scaffold

  2. Folding a Polymer Chain into a Simulation Box

  3. CO2 Diffusion by Probabilistic Molecular Dynamics

  4. CO2 Solubility by Monte Carlo Simulation

  5. Available Theoretical/Computational Research ProjectsIsaac C. SanchezStatistical Thermodynamics of Polymers with a Biophysics Emphasis Computer/Analytical models for the Cold Denaturation of Proteins Computer simulation of cell aggregation & growth onto a tissue scaffold Continued development of Probabilistic Molecular Dynamics

  6. Coil-Globule Transitions Globule: S ~ r1/3 T LCST Heating-induced CGT (HCGT) Coil: S ~ r3/5 Cooling-induced CGT (CCGT) T=F UCST Globule: S ~ r1/3 x

  7. Similarity to Gas-Liquid Transition

  8. Globular Protein Structure

  9. Motivations • Cold–denaturation of proteins • Drug delivery applications

  10. Smart Hydrogels Hydrogels are made by cross-linking a water soluble polymer. Expansion-contraction transition temperature is the approximately the same as the transition temperature of the uncross-linked polymer. Hydrogels can be made to be target specific.

  11. The Dream Imagine delivering a drug imbibed in a gel via the blood stream to a diseased body part or organ. On arrival the gel interacts with the diseased cells releasing the drug with the gel safely dissolving.

  12. Recent PhD Titles Phase and Conformational Behavior of LCST-driven Stimuli Responsive Polymers Effects of Supercritical Fluids on Thin Polymer Films Empty Space and How Things Move Around in It Monte Carlo Studies of Polymer Chain Solubility in Water Exploring Solvent Properties of High Pressure CO2 via Computer Simulation Monte Carlo Approaches to the Protein Folding Problem

  13. Selected Recent Publications • “Gas Diffusion in Glasses via a Probabilistic Molecular Dynamics” Frank T. Wilmore and Isaac C. Sanchez, J. Chem. Phys. 126, 234502, (2007) . • “Welding Immiscible Polymers with a Supercritical Fluid,” Xiaochu Wang and Isaac C. Sanchez, Langmuir 23, 12192, 2007 • “Structural, Sorption and Transport Characteristics of an Ultrapermeable Polymer,” Xiao-Yan Wang, Anita Hill, Benny D. Freeman, & Isaac C. Sanchez, J. Membrane Sci.,314, 15, (2008). • “A Model for a Thermally Induced Polymer Coil-to-Globule Transition,” David S. Simmons and Isaac C. Sanchez, Macromolecules, 41, 5885 (2008). • “On the Asymptotic Properties of a Hard Sphere Fluid,” Isaac C. Sanchez and Jang S. Lee, , J. Phys. Chem. B, 113, 15572-15580, (2009). • “Pressure Effects on Polymer Coil-Globule Transitions near an LCST” David S. Simmons and Isaac C. Sanchez, Macromolecules 43, 1571–1574 (2010).

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