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• W1544893455 abstract "Abstract The catalytic power of enzymes reflects billions of years of refinement by evolution. Thus, understanding enzyme action should be very instructive as a guide for general principles of catalysis. This review describes the emerging use of computer modeling as a key toll in correlating enzyme structures and catalysis. The review starts by describing general computer simulation approaches for calculations of free energies and related properties. It then moves to methods that allow one to evaluate the free energy of enzymatic reactions. This includes hybrid quantum mechanical/molecular mechanics (QM/MM) molecular orbitals methods, the empirical valence bond (EVB) method, and other approaches. Emphasis is placed on specifying the requirement from reliable simulation approaches, including the need for accurate potential surfaces and a proper configurational sampling. The ability of different approaches to satisfy these serious requirements is critically examined. Next, we examine what has been learned from simulations of enzymatic reactions about the origin of enzyme catalysis. It is pointed out that consistent simulation studies concluded that electrostatic effects are the key catalytic factor and that the corresponding catalytic energy is stored in preorganized polar active sites. Studies that examined the magnitude of other catalytic contributions and the validity of the corresponding catalytic proposals are also considered. These include studies of various ground state destabilization effects (e.g. entropic, strain, and desolvation contributions), studies of dynamical effects, and studies of the low barrier hydrogen bond proposal. It is concluded that these contributions do not play a major role in enzyme catalysis. Finally, the future of computer simulations as a critical tool in studies of enzymatic reaction is briefly considered." @default.
• W1544893455 created "2016-06-24" @default.
• W1544893455 creator A5004433843 @default.
• W1544893455 creator A5088665303 @default.
• W1544893455 date "2002-07-15" @default.
• W1544893455 modified "2023-10-12" @default.
• W1544893455 title "Catalyst Modeling – Biological" @default.
• W1544893455 cites W1498779947 @default.
• W1544893455 cites W1516078818 @default.
• W1544893455 cites W1521867405 @default.
• W1544893455 cites W1625910593 @default.
• W1544893455 cites W1681177208 @default.
• W1544893455 cites W1964357583 @default.
• W1544893455 cites W1964494800 @default.
• W1544893455 cites W1964927959 @default.
• W1544893455 cites W1966964730 @default.
• W1544893455 cites W1968344479 @default.
• W1544893455 cites W1968739731 @default.
• W1544893455 cites W1969802703 @default.
• W1544893455 cites W1970496278 @default.
• W1544893455 cites W1972607828 @default.
• W1544893455 cites W1973565199 @default.
• W1544893455 cites W1974167806 @default.
• W1544893455 cites W1974694453 @default.
• W1544893455 cites W1974749543 @default.
• W1544893455 cites W1976360756 @default.
• W1544893455 cites W1976766429 @default.
• W1544893455 cites W1976870460 @default.
• W1544893455 cites W1977794494 @default.
• W1544893455 cites W1977829473 @default.
• W1544893455 cites W1979263745 @default.
• W1544893455 cites W1980292953 @default.
• W1544893455 cites W1981355899 @default.
• W1544893455 cites W1981694796 @default.
• W1544893455 cites W1984806420 @default.
• W1544893455 cites W1985197655 @default.
• W1544893455 cites W1985914867 @default.
• W1544893455 cites W1986551568 @default.
• W1544893455 cites W1986719399 @default.
• W1544893455 cites W1986966735 @default.
• W1544893455 cites W1988449405 @default.
• W1544893455 cites W1991140869 @default.
• W1544893455 cites W1991163614 @default.
• W1544893455 cites W1992296176 @default.
• W1544893455 cites W1993916927 @default.
• W1544893455 cites W1994360824 @default.
• W1544893455 cites W1995948694 @default.
• W1544893455 cites W1998747346 @default.
• W1544893455 cites W1999949048 @default.
• W1544893455 cites W2000414443 @default.
• W1544893455 cites W2001270915 @default.
• W1544893455 cites W2001703421 @default.
• W1544893455 cites W2001834673 @default.
• W1544893455 cites W2002484456 @default.
• W1544893455 cites W2002594304 @default.
• W1544893455 cites W2004303971 @default.
• W1544893455 cites W2006588722 @default.
• W1544893455 cites W2007277105 @default.
• W1544893455 cites W2007614369 @default.
• W1544893455 cites W2008428704 @default.
• W1544893455 cites W2008468260 @default.
• W1544893455 cites W2010740289 @default.
• W1544893455 cites W2011984173 @default.
• W1544893455 cites W2014057163 @default.
• W1544893455 cites W2014967136 @default.
• W1544893455 cites W2016148922 @default.
• W1544893455 cites W2017403840 @default.
• W1544893455 cites W2018347873 @default.
• W1544893455 cites W2020142536 @default.
• W1544893455 cites W2022231452 @default.
• W1544893455 cites W2023152994 @default.
• W1544893455 cites W2023209169 @default.
• W1544893455 cites W2025128044 @default.
• W1544893455 cites W2025396755 @default.
• W1544893455 cites W2025468090 @default.
• W1544893455 cites W2025514257 @default.
• W1544893455 cites W2027261646 @default.
• W1544893455 cites W2027815611 @default.
• W1544893455 cites W2028384599 @default.
• W1544893455 cites W2028545813 @default.
• W1544893455 cites W2029454121 @default.
• W1544893455 cites W2030460067 @default.
• W1544893455 cites W2030976617 @default.
• W1544893455 cites W2031222768 @default.
• W1544893455 cites W2031972197 @default.
• W1544893455 cites W2032486811 @default.
• W1544893455 cites W2035640908 @default.
• W1544893455 cites W2035830350 @default.
• W1544893455 cites W2036064962 @default.
• W1544893455 cites W2038359476 @default.
• W1544893455 cites W2039665613 @default.
• W1544893455 cites W2043429268 @default.
• W1544893455 cites W2046001409 @default.
• W1544893455 cites W2046997698 @default.
• W1544893455 cites W2047644723 @default.
• W1544893455 cites W2048120654 @default.
• W1544893455 cites W2050357762 @default.
• W1544893455 cites W2050394034 @default.
• W1544893455 cites W2050932741 @default.
• W1544893455 cites W2051320909 @default.

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