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- W2136913776 abstract "▪ Abstract Understanding the action of enzymes on an atomistic level is one of the important aims of modern biophysics. This review describes the state of the art in addressing this challenge by simulating enzymatic reactions. It considers different modeling methods including the empirical valence bond (EVB) and more standard molecular orbital quantum mechanics/molecular mechanics (QM/MM) methods. The importance of proper configurational averaging of QM/MM energies is emphasized, pointing out that at present such averages are performed most effectively by the EVB method. It is clarified that all properly conducted simulation studies have identified electrostatic preorganization effects as the source of enzyme catalysis. It is argued that the ability to simulate enzymatic reactions also provides the chance to examine the importance of nonelectrostatic contributions and the validity of the corresponding proposals. In fact, simulation studies have indicated that prominent proposals such as desolvation, steric strain, near attack conformation, entropy traps, and coherent dynamics do not account for a major part of the catalytic power of enzymes. Finally, it is pointed out that although some of the issues are likely to remain controversial for some time, computer modeling approaches can provide a powerful tool for understanding enzyme catalysis." @default.
- W2136913776 created "2016-06-24" @default.
- W2136913776 creator A5088665303 @default.
- W2136913776 date "2003-06-01" @default.
- W2136913776 modified "2023-10-03" @default.
- W2136913776 title "Computer Simulations of Enzyme Catalysis: Methods, Progress, and Insights" @default.
- W2136913776 cites W1516078818 @default.
- W2136913776 cites W1964357583 @default.
- W2136913776 cites W1968739731 @default.
- W2136913776 cites W1969729017 @default.
- W2136913776 cites W1971891434 @default.
- W2136913776 cites W1974749543 @default.
- W2136913776 cites W1976360756 @default.
- W2136913776 cites W1979263745 @default.
- W2136913776 cites W1985914867 @default.
- W2136913776 cites W1986719399 @default.
- W2136913776 cites W1991140869 @default.
- W2136913776 cites W1991163614 @default.
- W2136913776 cites W1992166632 @default.
- W2136913776 cites W1994593429 @default.
- W2136913776 cites W1995491188 @default.
- W2136913776 cites W1998747346 @default.
- W2136913776 cites W1999970382 @default.
- W2136913776 cites W2001270915 @default.
- W2136913776 cites W2001834673 @default.
- W2136913776 cites W2004303971 @default.
- W2136913776 cites W2007614369 @default.
- W2136913776 cites W2010740289 @default.
- W2136913776 cites W2014967136 @default.
- W2136913776 cites W2023152994 @default.
- W2136913776 cites W2025128044 @default.
- W2136913776 cites W2025158009 @default.
- W2136913776 cites W2027080642 @default.
- W2136913776 cites W2027815611 @default.
- W2136913776 cites W2028384599 @default.
- W2136913776 cites W2030460067 @default.
- W2136913776 cites W2031972197 @default.
- W2136913776 cites W2033804597 @default.
- W2136913776 cites W2038359476 @default.
- W2136913776 cites W2039995848 @default.
- W2136913776 cites W2040464051 @default.
- W2136913776 cites W2041354524 @default.
- W2136913776 cites W2045096369 @default.
- W2136913776 cites W2045316267 @default.
- W2136913776 cites W2045774021 @default.
- W2136913776 cites W2046001409 @default.
- W2136913776 cites W2046997698 @default.
- W2136913776 cites W2048120654 @default.
- W2136913776 cites W2050357762 @default.
- W2136913776 cites W2050394034 @default.
- W2136913776 cites W2054285456 @default.
- W2136913776 cites W2056480875 @default.
- W2136913776 cites W2060183170 @default.
- W2136913776 cites W2067767415 @default.
- W2136913776 cites W2068502964 @default.
- W2136913776 cites W2070317579 @default.
- W2136913776 cites W2071030374 @default.
- W2136913776 cites W2073719937 @default.
- W2136913776 cites W2074065589 @default.
- W2136913776 cites W2074534173 @default.
- W2136913776 cites W2075202109 @default.
- W2136913776 cites W2084754136 @default.
- W2136913776 cites W2084953881 @default.
- W2136913776 cites W2087008403 @default.
- W2136913776 cites W2089989221 @default.
- W2136913776 cites W2093084945 @default.
- W2136913776 cites W2094880882 @default.
- W2136913776 cites W2094941054 @default.
- W2136913776 cites W2102562821 @default.
- W2136913776 cites W2107025108 @default.
- W2136913776 cites W2114941556 @default.
- W2136913776 cites W2127341056 @default.
- W2136913776 cites W2146597851 @default.
- W2136913776 cites W2151896693 @default.
- W2136913776 cites W2167109948 @default.
- W2136913776 cites W2313861218 @default.
- W2136913776 cites W2334047574 @default.
- W2136913776 cites W2950002563 @default.
- W2136913776 cites W4237277136 @default.
- W2136913776 doi "https://doi.org/10.1146/annurev.biophys.32.110601.141807" @default.
- W2136913776 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/12574064" @default.
- W2136913776 hasPublicationYear "2003" @default.
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