Essays about: "molecular dynamic simulations"

Showing result 1 - 5 of 17 essays containing the words molecular dynamic simulations.

  1. 1. Understanding the Activation Mechanism of the D2 Dopamine Receptor Modulated by Dopamine and Adrenaline via Machine Learning

    University essay from KTH/Skolan för teknikvetenskap (SCI)

    Author : Astrid Frykman; Sophia Bröte; [2023]
    Keywords : ;

    Abstract : The dopamine receptor is one of the main therapeutic targets for neurological disorders, such as Parkinson’s disease and schizophrenia. Although dopamine and adrenaline are structurally similar and both bind to the D2 dopamine receptor, they activate the receptor differently. READ MORE

  3. 2. Aromatic Ring Flips and Local Volume Fluctuations in BPTI

    University essay from Lunds universitet/Biofysikalisk kemi

    Author : Simon Enbom; [2022]
    Keywords : Biophysical Chemistry; Molecular Dynamics; Protein Dynamics; Activation Volume; Aromatic Ring Flips; BPTI; Biology and Life Sciences; Chemistry; Technology and Engineering;

    Abstract : Aromatic ring flips are a classic example of a dynamic process in proteins. Discovered decades ago, methodological limitations hindered progress at the time. Ring flips have gained new interest and experimentalists can measure the flip rate and thermodynamic quantities associated with it. READ MORE

  4. 3. Drug Design of β-Lactamase Inhibitors of the DBO-scaffold against OXA-48 : A Molecular Dynamics Study of Ligand Stability in the Michaelis Complex

    University essay from Uppsala universitet/Läkemedelsdesign och läkemedelsutveckling

    Author : Linda Liljeholm; [2022]
    Keywords : OXA-48; β-lactamase; DBO inhibitors; diazabicyclooctane; avibactam; relebactam; β-lactamase inhibitor; BLI; molecular dynamics; LIE; Linear Interaction Energy; antibiotic resistance; drug design;

    Abstract : The emergence of β-lactamase-mediated antibiotic resistance is one of the biggest threats in modern times. Combined with the discovery void of new forms of antibiotics, this sets the course toward a future where the efficacy of present-day health care will be jeopardized. READ MORE

  5. 4. Determining the Reaction Mechanism of Hydrolysis of p-Nitrophenyl Butyrate Performed by a Cold-Adapted Lipase, BplA : Finding the Rate-Limiting Step

    University essay from Uppsala universitet/Beräkningsbiologi och bioinformatik

    Author : Linn Svalberg; [2021]
    Keywords : ;

    Abstract : Lipases are one of the most important biocatalysts for biotechnological applications. They have high importance since lipases have a catalytic activity that is related to their hydrolysis and synthesis reactions to high regioselectivity and enantioselectivity. They also have an activity over a wide range of temperature, pH, and diverse substrates. READ MORE

  6. 5. 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