Essays about: "coarse grained molecular dynamic simulations"

Found 3 essays containing the words coarse grained molecular dynamic simulations.

  1. 1. Evaluating a coarse-grained IDP-model for structure and dynamics

    University essay from Lunds universitet/Biofysikalisk kemi

    Author : Louise Kalander; [2021]
    Keywords : IDP; Intrinsically disordered proteins; Histatin 5; Simulation; Biophysical chemistry; Chemistry;

    Abstract : In this study a coarse-grained model of intrinsically disordered proteins (IDPs) is evaluated to determine whether the model is suitable to use for analyzing the structure and dynamics of IDPs. IDPs are proteins that lack a stable tertiary structure which gives them a flexible structure. READ MORE

  3. 2. Using molecular dynamics simulations to study titration behavior of fatty acids

    University essay from Uppsala universitet/Institutionen för farmaci

    Author : Christina Autoshi Baidya; [2021]
    Keywords : Coarse-grained molecular dynamic simulation; medium chain fatty acid; aggregation;

    Abstract : Medium chain fatty acids (MCFAs) are essential molecules for a wide range of pharmaceutical, biotechnological, and industrial applications. These are naturally occurring saturated or unsaturated fatty acids containing 6-12 carbons with complex and pH sensitive aggregation. READ MORE

  4. 3. Effect of lipid-based formulation on the solubilization patterns if poorly water-soluble drugs.

    University essay from Uppsala universitet/Institutionen för farmaci

    Author : Manjiri Gude; [2021]
    Keywords : Lipid based formulations LBFs ; poorly water-soluble drugs PWSDs ; solubility studies; coarse grained molecular dynamic simulations; solubilization; dog intestinal fluid DIF ;

    Abstract : Poorly water-soluble drugs (PWSDs), to date, require advanced formulation techniques to improve solubility and achieve the required plasma concentration to show a therapeutic effect when orally administered. Lipid-based formulations (LBFs) are an enabling strategy that is being used to improve the oral delivery of PWSDs. READ MORE