Oxygen activation and radical transformations in heme proteins and metalloporphyrins
As a result of the adaptation of life to an aerobic environment, nature has evolved a panoply
of metalloproteins for oxidative metabolism and protection against reactive oxygen species …
of metalloproteins for oxidative metabolism and protection against reactive oxygen species …
Variational transition state theory: theoretical framework and recent developments
JL Bao, DG Truhlar - Chemical Society Reviews, 2017 - pubs.rsc.org
This article reviews the fundamentals of variational transition state theory (VTST), its recent
theoretical development, and some modern applications. The theoretical methods reviewed …
theoretical development, and some modern applications. The theoretical methods reviewed …
Tilting a ground-state reactivity landscape by vibrational strong coupling
A Thomas, L Lethuillier-Karl, K Nagarajan… - Science, 2019 - science.org
Many chemical methods have been developed to favor a particular product in
transformations of compounds that have two or more reactive sites. We explored a different …
transformations of compounds that have two or more reactive sites. We explored a different …
P450 Enzymes: Their Structure, Reactivity, and Selectivity Modeled by QM/MM Calculations
The introduction of oxygen into biochemical processes has brought about an evolutionary
leap in the history of life, whereby many organisms have evolved to use oxygen as part of …
leap in the history of life, whereby many organisms have evolved to use oxygen as part of …
Proton-coupled electron transfer
MHV Huynh, TJ Meyer - Chemical Reviews, 2007 - ACS Publications
At the core of many important energy conversion processes in chemistry and biology are
oxidation-reduction reactions in which both electrons and protons are transferred. An …
oxidation-reduction reactions in which both electrons and protons are transferred. An …
A perspective on enzyme catalysis
SJ Benkovic, S Hammes-Schiffer - Science, 2003 - science.org
The seminal hypotheses proposed over the years for enzymatic catalysis are scrutinized.
The historical record is explored from both biochemical and theoretical perspectives …
The historical record is explored from both biochemical and theoretical perspectives …
QM/MM: what have we learned, where are we, and where do we go from here?
H Lin, DG Truhlar - Theoretical Chemistry Accounts, 2007 - Springer
This paper briefly reviews the current status of the most popular methods for combined
quantum mechanical/molecular mechanical (QM/MM) calculations, including their …
quantum mechanical/molecular mechanical (QM/MM) calculations, including their …
Molecular dynamics and protein function
M Karplus, J Kuriyan - … of the National Academy of Sciences, 2005 - National Acad Sciences
A fundamental appreciation for how biological macromolecules work requires knowledge of
structure and dynamics. Molecular dynamics simulations provide powerful tools for the …
structure and dynamics. Molecular dynamics simulations provide powerful tools for the …
How enzymes work: analysis by modern rate theory and computer simulations
M Garcia-Viloca, J Gao, M Karplus, DG Truhlar - Science, 2004 - science.org
Advances in transition state theory and computer simulations are providing new insights into
the sources of enzyme catalysis. Both lowering of the activation free energy and changes in …
the sources of enzyme catalysis. Both lowering of the activation free energy and changes in …
Theoretical perspective on the structure and mechanism of cytochrome P450 enzymes
Cytochrome P450 is one of the most versatile enzymes in nature. 1 It uses dioxygen and two
reducing equivalents to catalyze a great variety of stereospecific and regioselective oxygen …
reducing equivalents to catalyze a great variety of stereospecific and regioselective oxygen …