Jaguar: A high‐performance quantum chemistry software program with strengths in life and materials sciences
Jaguar is an ab initio quantum chemical program that specializes in fast electronic structure
predictions for molecular systems of medium and large size. Jaguar focuses on …
predictions for molecular systems of medium and large size. Jaguar focuses on …
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” …
Structure and chemistry of cytochrome P450
The title to a seminar presentation by IC Gunsalus in 1973 was “Oxygen: An essential toxin”,
referring to the complex role that atmospheric dioxygen has in biology. The relatively simple …
referring to the complex role that atmospheric dioxygen has in biology. The relatively simple …
Integrated modeling program, applied chemical theory (IMPACT)
JL Banks, HS Beard, Y Cao, AE Cho… - Journal of …, 2005 - Wiley Online Library
We provide an overview of the IMPACT molecular mechanics program with an emphasis on
recent developments and a description of its current functionality. With respect to core …
recent developments and a description of its current functionality. With respect to core …
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 …
Selective functionalisation of saturated C–H bonds with metalloporphyrin catalysts
CM Che, VKY Lo, CY Zhou, JS Huang - Chemical Society Reviews, 2011 - pubs.rsc.org
The recent surge of interest in metal-catalysed C–H bond functionalisation reactions reflects
the importance of such reactions in biomimetic studies and organic synthesis. This critical …
the importance of such reactions in biomimetic studies and organic synthesis. This critical …
The molecular mechanism of the catalase reaction
Catalases are ubiquitous enzymes that prevent cell oxidative damage by degrading
hydrogen peroxide to water and oxygen (2H2O2→ 2 H2O+ O2) with high efficiency. The …
hydrogen peroxide to water and oxygen (2H2O2→ 2 H2O+ O2) with high efficiency. The …
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 …
Ab initio quantum chemistry: Methodology and applications
RA Friesner - Proceedings of the National Academy of …, 2005 - National Acad Sciences
This Perspective provides an overview of state-of-the-art ab initio quantum chemical
methodology and applications. The methods that are discussed include coupled cluster …
methodology and applications. The methods that are discussed include coupled cluster …