Combined quantum mechanics/molecular mechanics (QM/MM) methods in computational enzymology
Computational enzymology is a rapidly maturing field that is increasingly integral to
understanding mechanisms of enzyme-catalyzed reactions and their practical applications …
understanding mechanisms of enzyme-catalyzed reactions and their practical applications …
QM/MM methods for biomolecular systems
HM Senn, W Thiel - Angewandte Chemie International Edition, 2009 - Wiley Online Library
Two are better than one: Quantum mechanics/molecular mechanics (QM/MM) methods are
the state‐of‐the‐art computational technique for treating reactive and other “electronic” …
the state‐of‐the‐art computational technique for treating reactive and other “electronic” …
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 …
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 …
Ab initio quantum chemical and mixed quantum mechanics/molecular mechanics (QM/MM) methods for studying enzymatic catalysis
RA Friesner, V Guallar - Annu. Rev. Phys. Chem., 2005 - annualreviews.org
▪ Abstract We describe large scale ab initio quantum chemical and mixed quantum
mechanics/molecular mechanics (QM/MM) methods for studying enzymatic reactions. First …
mechanics/molecular mechanics (QM/MM) methods for studying enzymatic reactions. First …
QM/MM studies of enzymes
HM Senn, W Thiel - Current opinion in chemical biology, 2007 - Elsevier
Combined quantum-mechanics/molecular-mechanics (QM/MM) methods are making rapid
progress both methodologically and with respect to their range of application. Mechanistic …
progress both methodologically and with respect to their range of application. Mechanistic …
QM/MM methods for biological systems
HM Senn, W Thiel - Atomistic approaches in modern biology: from …, 2007 - Springer
Thirty years after the seminal contribution by Warshel and Levitt, we review the state of the
art of combined quantum-mechanics/molecular-mechanics (QM/MM) methods, with a focus …
art of combined quantum-mechanics/molecular-mechanics (QM/MM) methods, with a focus …
Quantum mechanically derived AMBER‐compatible heme parameters for various states of the cytochrome P450 catalytic cycle
K Shahrokh, A Orendt, GS Yost… - Journal of …, 2012 - Wiley Online Library
Molecular mechanics (MM) methods are computationally affordable tools for screening
chemical libraries of novel compounds for sites of P450 metabolism. One challenge for MM …
chemical libraries of novel compounds for sites of P450 metabolism. One challenge for MM …
Computational prediction of metabolism: sites, products, SAR, P450 enzyme dynamics, and mechanisms
Metabolism of xenobiotics remains a central challenge for the discovery and development of
drugs, cosmetics, nutritional supplements, and agrochemicals. Metabolic transformations …
drugs, cosmetics, nutritional supplements, and agrochemicals. Metabolic transformations …
A highly reactive mononuclear non-heme manganese (IV)–Oxo complex that can activate the strong C–H bonds of alkanes
X Wu, MS Seo, KM Davis, YM Lee, J Chen… - Journal of the …, 2011 - ACS Publications
A mononuclear non-heme manganese (IV)–oxo complex has been synthesized and
characterized using various spectroscopic methods. The Mn (IV)–oxo complex shows high …
characterized using various spectroscopic methods. The Mn (IV)–oxo complex shows high …