Systematic Coarse Graining to Multiscale Modelling Applications in Polymers/Drugs/Biomolecules

Research output: Contribution to conferencePoster


•To increase solubility of H2O insoluble drugs, pharmaceutical researchers use carefully selected solvents & excipients. Made an attempt to model the behavior of ternary (solvent/ excipient/drug-synthetic/natural) mixtures as function of solubility parameters of solvent (δ1) & drug (δ2). Gain more control & knowledge, often vary the mixture composition of polymer, molecular wt. & drug %s. After appropriate modifications & methodology we performed the computer simulation.Respective production run trajectories used to analyze the dependence of drug/water/polymer diffusion coefficient on the mixture composition.Higher the diffusion constant implies drug solubility better. For each polymer mol. wt. a specific optimal composition range obtained . At critical concentration, ternary mixtures with intermediate molecular wt. of excipient polymers, having well balanced hydrophobic –phillic ratio encapsulates drug molecule in a cage-like environment help to carry drugs to various sites.
Original languageEnglish
StatePublished - Jun 5 2019
EventACS CREM2019 - Midland, MI
Duration: Jun 5 2019Jun 5 2019


ConferenceACS CREM2019


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