Sökning: "Adrian Mulholland"

Hittade 3 avhandlingar innehållade orden Adrian Mulholland.

  1. 1. Extending the Reach of Computational Approaches to Model Enzyme Catalysis

    Författare :Beat Anton Amrein; Shina Caroline Lynn Kamerlin; Adrian Mulholland; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; epoxide hydrolase; enantioselectivity; regioselectivity; enantioconvergence; biocatalysis; empirical valence bond; computational directed evolution;

    Sammanfattning : Recent years have seen tremendous developments in methods for computational modeling of (bio-) molecular systems. Ever larger reactive systems are being studied with high accuracy approaches, and high-level QM/MM calculations are being routinely performed. LÄS MER

  3. 2. Molecular Simulation of Enzyme Catalysis and Inhibition

    Författare :Sinisa Bjelic; Johan Åqvist; Adrian J. Mulholland; Uppsala universitet; []
    Nyckelord :Theoretical chemistry; enzyme catalysis; enzyme inhibition; computer simulations; molecular dynamics; empirical valence bond method; structure-based inhibitor design; Teoretisk kemi;

    Sammanfattning : The reaction mechanisms for the hemoglobin degrading enzymes in the Plasmodium falciparum malaria parasite, plasmepsin II (Plm II) and histo-aspartic protease (HAP), have been analyzed by molecular simulations. The reaction free energy profiles, calculated by the empirical valence bond (EVB) method in combination with molecular dynamics (MD) and free energy perturbation (FEP) simulations are in good agreement with experimental data. LÄS MER

  4. 3. Redox Reactions of NO and O2 in Iron Enzymes : A Density Functional Theory Study

    Författare :Mattias Blomberg; Per Siegbahn; Adrian Mulholland; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; enzyme catalysis; redox reactions; cytochrome oxidase; nitric oxide reductase; hyponitrous acid anhydride; peroxynitrite; myoglobin; prostaglandin synthase; PGHS; NO; N2O; O2; CO; Chemical physics; Kemisk fysik;

    Sammanfattning : In the present thesis the density functional B3LYP has been used to study reactions of NO and O2 in redox active enzymes.Reduction of nitric oxide (NO) to nitrous oxide (N2O) is an important part in the bacterial energy conservation (denitrification). LÄS MER