Publications de Elizabeth Claire Brunk

Genetic-Algorithm-Based Optimization of a Peptidic Scaffold for Sequestration and Hydration of CO

Ursula Röthlisberger, Elizabeth Claire Brunk, Marta Andreia Da Silva Perez

Biomimicry is a strategy that makes practical use of evolution to find efficient and sustainable ways to produce chemical compounds or engineer products. Exploring the natural machinery of enzymes for the production of desired compounds is a highly profita ...

2016

Mixed Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations of Biological Systems in Ground and Electronically Excited States

Ursula Röthlisberger, Elizabeth Claire Brunk

The current state of the art of Quantum Mechanical/molecular mechanical (QM/MM) molecular dynamics approaches in ground and electronically excited states and their applications to biological problems is reviewed. For a complete description of quantum pheno ...

2015

Lessons from Nature: Computational Design of Biomimetic Compounds and Processes

Ursula Röthlisberger, Pablo Campomanes Ramos, Elizabeth Claire Brunk, Negar Ashari Astani, Esra Bozkurt, Marta Andreia Da Silva Perez, Nicholas John Browning

Through millions of years of evolution, Nature has accomplished the development of highly efficient and sustainable processes and the idea to understand and copy natural strategies is therefore very appealing. However, in spite of intense experimental and ...

2014

A Mechanochemical Switch to Control Radical Intermediates

Ursula Röthlisberger, Elizabeth Claire Brunk

B-12-dependent enzymes employ radical species with exceptional prowess to catalyze some of the most chemically challenging, thermodynamically unfavorable reactions. However, dealing with highly reactive intermediates is an extremely demanding task, requiri ...

2014

Computational, Structural, and Kinetic Evidence That Vibrio vulnificus FrsA Is Not a Cofactor-Independent Pyruvate Decarboxylase

Ursula Röthlisberger, Elizabeth Claire Brunk

The fermentation-respiration switch (FrsA) protein in Vibrio vulnificus was recently reported to catalyze the cofactor-independent decarboxylation of pyruvate. We now report quantum mechanical/molecular mechenical calculations that examine the energetics o ...

Amer Chemical Soc2013

Mechanism to Trigger Unfolding in O6--Alkylguanine-DNA Alkyltransferase

Ursula Röthlisberger, Elizabeth Claire Brunk, Birgit Mollwitz

O6-alkylguanine-DNA alkyltransferase (AGT) adopts a non-enzymatic suicide mechanism for the repair of methylated guanine bases by transferring the methyl adduct to itself, thereby initiating unfolding and fast degradation. Classical molecular dynamics simu ...

Wiley-Blackwell2013

Elizabeth Claire Brunk

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Genetic-Algorithm-Based Optimization of a Peptidic Scaffold for Sequestration and Hydration of CO

Mixed Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations of Biological Systems in Ground and Electronically Excited States

Lessons from Nature: Computational Design of Biomimetic Compounds and Processes

A Mechanochemical Switch to Control Radical Intermediates

Computational, Structural, and Kinetic Evidence That Vibrio vulnificus FrsA Is Not a Cofactor-Independent Pyruvate Decarboxylase

Mechanism to Trigger Unfolding in O6--Alkylguanine-DNA Alkyltransferase

Mechano-chemical switch to control reactive intermediates by negative enzyme catalysis

Role of environment in the catalysis of the MutY DNA repair enzyme

Mechanism to trigger unfolding in alkylguanine alkyltransferase

Computational evidence that Vibrio vulnificus FrsA is not a cofactor-independent pyruvate decarboxylase

Mechano-chemical switch to control reactive intermediates by negative enzyme catalysis

Role of environment in the catalysis of the MutY DNA repair enzyme

Mechanism to trigger unfolding in alkylguanine alkyltransferase

Genetic-Algorithm-Based Optimization of a Peptidic Scaffold for Sequestration and Hydration of CO

Mixed Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations of Biological Systems in Ground and Electronically Excited States

Lessons from Nature: Computational Design of Biomimetic Compounds and Processes

A Mechanochemical Switch to Control Radical Intermediates

Computational, Structural, and Kinetic Evidence That Vibrio vulnificus FrsA Is Not a Cofactor-Independent Pyruvate Decarboxylase

Mechanism to Trigger Unfolding in O6--Alkylguanine-DNA Alkyltransferase

Computational evidence that Vibrio vulnificus FrsA is not a cofactor-independent pyruvate decarboxylase