Sökning: "empirical valence bond approach"

Hittade 5 avhandlingar innehållade orden empirical valence bond approach.

  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. Computational modelling of enzyme selectivity

    Författare :Paul Bauer; Shina Caroline Lynn Kamerlin; Mikael Widersten; Kenneth Ruud; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; enantiomer; epoxide hydrolase; chiral catalysis; empirical valence bond approach; method development; Biokemi; Biochemistry;

    Sammanfattning : Enantioselective reactions are one of the ways to produce pure chiral compounds. Understanding the basis of this selectivity makes it possible to guide enzyme design towards more efficient catalysts. LÄS MER

  4. 3. Promiscuity and Selectivity in Phosphoryl Transferases

    Författare :Alexandre Barrozo; Shina Kamerlin; Qiang Cui; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; phosphate chemistry; linear free energy relationships; phosphatase; catalytic promiscuity; empirical valence bond approach; alkaline phosphatase;

    Sammanfattning : Phosphoryl transfers are essential chemical reactions in key life processes, including energy production, signal transduction and protein synthesis. They are known for having extremely low reaction rates in aqueous solution, reaching the scale of millions of years. LÄS MER

  5. 4. From Molecular Catalysts to Hybrid Electrodes: A Theoretical Guide

    Författare :de Gracia Triviño Juan Angel; Mårten S. G. Ahlquist; Aleksandra Vojvodic; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Theoretical Chemistry and Biology; Teoretisk kemi och biologi;

    Sammanfattning : The industrial revolution thrived our society to great technological advancement and a shift from an agrarian to an industrial society. Besides this fact, the side effect has been the development of a society highly dependent on energy, and the main sources of energy are based on non-renewable fossil fuels. LÄS MER

  7. 5. Theoretical Studies on Water Oxidation Catalysts - from Solvent to Interfaces

    Författare :Shaoqi Zhan; Mårten Ahlquist; Núria López; KTH; []
    Nyckelord :Teoretisk kemi och biologi; Theoretical Chemistry and Biology;

    Sammanfattning : Water splitting contains two half-reactions, the water oxidation reaction and the hydrogen reduction reaction. In water oxidation, protons and electrons will be generated to offer two elemental components for production of fuels, such as H2 and CH3OH. LÄS MER