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Computer aided enzyme design and catalytic concepts
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PubMed
title
Computer aided enzyme design and catalytic concepts
(English)
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PubMed
author
Arieh Warshel
series ordinal
6
0 references
Maria P Frushicheva
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1
object named as
Maria P Frushicheva
1 reference
stated in
Crossref
author name string
Matthew JL Mills
series ordinal
2
1 reference
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Crossref
Patrick Schopf
series ordinal
3
1 reference
stated in
Crossref
Manoj K Singh
series ordinal
4
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Crossref
Ram B Prasad
series ordinal
5
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language of work or name
English
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stated in
PubMed
publication date
August 2014
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stated in
PubMed
published in
Current Opinion in Chemical Biology
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stated in
PubMed
volume
21
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stated in
PubMed
page(s)
56-62
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PubMed
cites work
A dynamic knockout reveals that conformational fluctuations influence the chemical step of enzyme catalysis
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Testing electrostatic complementarity in enzyme catalysis: hydrogen bonding in the ketosteroid isomerase oxyanion hole
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Diminishing returns and tradeoffs constrain the laboratory optimization of an enzyme
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Bridging the gaps in design methodologies by evolutionary optimization of the stability and proficiency of designed Kemp eliminase KE59
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Quantitative, directional measurement of electric field heterogeneity in the active site of ketosteroid isomerase.
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Hydrolytic catalysis and structural stabilization in a designed metalloprotein
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Computational Design of an Enzyme Catalyst for a Stereoselective Bimolecular Diels-Alder Reaction
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Intrinsic motions along an enzymatic reaction trajectory
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At the dawn of the 21st century: Is dynamics the missing link for understanding enzyme catalysis?
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Electrostatic basis for enzyme catalysis
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Simulations of the large kinetic isotope effect and the temperature dependence of the hydrogen atom transfer in lipoxygenase
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Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme
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The dynamic energy landscape of dihydrofolate reductase catalysis
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Validating computer simulations of enantioselective catalysis; reproducing the large steric and entropic contributions in Candida Antarctica lipase B
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Design of protein catalysts
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28 September 2017
Computational design gains momentum in enzyme catalysis engineering
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Computational enzyme design
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Connecting protein conformational dynamics with catalytic function as illustrated in dihydrofolate reductase.
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Computational protein engineering: bridging the gap between rational design and laboratory evolution
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Probing the mutational interplay between primary and promiscuous protein functions: a computational-experimental approach
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Towards quantitative computer-aided studies of enzymatic enantioselectivity: the case of Candida antarctica lipase A.
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Combinatorial reshaping of the Candida antarctica lipase A substrate pocket for enantioselectivity using an extremely condensed library
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Dynamics and dissipation in enzyme catalysis
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Catalysis by dihydrofolate reductase and other enzymes arises from electrostatic preorganization, not conformational motions
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28 September 2017
Challenges and advances in validating enzyme design proposals: the case of kemp eliminase catalysis
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Exploring challenges in rational enzyme design by simulating the catalysis in artificial kemp eliminase
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Laboratory evolution of stereoselective enzymes: a prolific source of catalysts for asymmetric reactions
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Ketosteroid isomerase provides further support for the idea that enzymes work by electrostatic preorganization
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28 September 2017
Enzyme millisecond conformational dynamics do not catalyze the chemical step
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Determining the catalytic role of remote substrate binding interactions in ketosteroid isomerase
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A 21st century revisionist's view at a turning point in enzymology
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The empirical valence bond as an effective strategy for computer-aided enzyme design
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Toward accurate screening in computer-aided enzyme design
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Free-energy landscape of enzyme catalysis
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Enzyme promiscuity: evolutionary and mechanistic aspects.
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On the importance of being zwitterionic: enzymatic catalysis of decarboxylation and deprotonation of cationic carbon
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Controlling the enantioselectivity of enzymes by directed evolution: practical and theoretical ramifications
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An Analysis of All the Relevant Facts and Arguments Indicates that Enzyme Catalysis Does Not Involve Large Contributions from Nuclear Tunneling
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Electrostatic contributions to binding of transition state analogues can be very different from the corresponding contributions to catalysis: phenolates binding to the oxyanion hole of ketosteroid isomerase
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28 November 2018
An S-selective lipase was created by rational redesign and the enantioselectivity increased with temperature.
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Identifiers
DOI
10.1016/J.CBPA.2014.03.022
1 reference
stated in
Consolidated OpenCitations Corpus – April 2017
OpenCitations bibliographic resource ID
1162259
OpenCitations bibliographic resource ID
1162259
1 reference
stated in
Consolidated OpenCitations Corpus – April 2017
OpenCitations bibliographic resource ID
1162259
PMC publication ID
4149935
1 reference
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Consolidated OpenCitations Corpus – April 2017
OpenCitations bibliographic resource ID
1162259
PubMed publication ID
24814389
1 reference
stated in
Consolidated OpenCitations Corpus – April 2017
OpenCitations bibliographic resource ID
1162259
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