相关参考文献
注意：仅列出部分参考文献，下载原文获取全部文献信息。Envisioning an enzymatic Diels-Alder reaction by in situ acid-base catalyzed diene generation
Mats Linder et al.
CHEMICAL COMMUNICATIONS (2012)
Stepwise Diels-Alder: More than Just an Oddity? A Computational Mechanistic Study
Mats Linder et al.
JOURNAL OF ORGANIC CHEMISTRY (2012)
Increased Diels-Alderase activity through backbone remodeling guided by Foldit players
Christopher B. Eiben et al.
NATURE BIOTECHNOLOGY (2012)
Mechanistic Insights into the Stepwise Diels-Alder Reaction of 4,6-Dinitrobenzofuroxan
Mats Linder et al.
ORGANIC LETTERS (2012)
Iterative approach to computational enzyme design
Heidi K. Privett et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2012)
Challenges and Advances in Validating Enzyme Design Proposals: The Case of Kemp Eliminase Catalysis
Maria P. Frushicheva et al.
BIOCHEMISTRY (2011)
Protein Engineering of α/β-Hydrolase Fold Enzymes
Helge Jochens et al.
CHEMBIOCHEM (2011)
Quantum Mechanical Investigations of Organocatalysis: Mechanisms, Reactivities, and Selectivities
Paul Ha-Yeon Cheong et al.
CHEMICAL REVIEWS (2011)
Computational protein design: engineering molecular diversity, nonnatural enzymes, nonbiological cofactor complexes, and membrane proteins
Jeffery G. Saven
CURRENT OPINION IN CHEMICAL BIOLOGY (2011)
Status of protein engineering for biocatalysts: how to design an industrially useful biocatalyst
Andreas S. Bommarius et al.
CURRENT OPINION IN CHEMICAL BIOLOGY (2011)
Recent advances in computational protein design
Robert J. Pantazes et al.
CURRENT OPINION IN STRUCTURAL BIOLOGY (2011)
Biocatalytic Promiscuity
Maria Svedendahl Humble et al.
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY (2011)
Designing a New Diels-Alderase: A Combinatorial, Semirational Approach Including Dynamic Optimization
Mats Linder et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2011)
Computational design of a lipase for catalysis of the Diels-Alder reaction
Mats Linder et al.
JOURNAL OF MOLECULAR MODELING (2011)
Enzyme-catalysed [4+2] cycloaddition is a key step in the biosynthesis of spinosyn A
Hak Joong Kim et al.
NATURE (2011)
RosettaRemodel: A Generalized Framework for Flexible Backbone Protein Design
Po-Ssu Huang et al.
PLOS ONE (2011)
Computational design of an endo-1,4-β-xylanase ligand binding site
Andrew Morin et al.
PROTEIN ENGINEERING DESIGN & SELECTION (2011)
The quantum chemical cluster approach for modeling enzyme reactions
Per E. M. Siegbahn et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2011)
Beyond directed evolution-semi-rational protein engineering and design
Stefan Lutz
CURRENT OPINION IN BIOTECHNOLOGY (2010)
Conformational diversity and computational enzyme design
Jonathan K. Lassila
CURRENT OPINION IN CHEMICAL BIOLOGY (2010)
Enzyme Catalysis by Hydrogen Bonds: The Balance between Transition State Binding and Substrate Binding in Oxyanion Holes
Luis Simon et al.
JOURNAL OF ORGANIC CHEMISTRY (2010)
Predicting protein structures with a multiplayer online game
Seth Cooper et al.
NATURE (2010)
Exploring challenges in rational enzyme design by simulating the catalysis in artificial kemp eliminase
Maria P. Frushicheva et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2010)
Origins of catalysis by computationally designed retroaldolase enzymes
Jonathan K. Lassila et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2010)
Evaluation and ranking of enzyme designs
Gert Kiss et al.
PROTEIN SCIENCE (2010)
An exciting but challenging road ahead for computational enzyme design
David Baker
PROTEIN SCIENCE (2010)
Computational Design of an Enzyme Catalyst for a Stereoselective Bimolecular Diels-Alder Reaction
Justin B. Siegel et al.
SCIENCE (2010)
Enzyme (re)design: lessons from natural evolution and computation
John A. Gerlt et al.
CURRENT OPINION IN CHEMICAL BIOLOGY (2009)
Characterization of a Novel Thermostable Carboxylesterase from Geobacillus kaustophilus HTA426 Shows the Existence of a New Carboxylesterase Family
Silvia Montoro-Garcia et al.
JOURNAL OF BACTERIOLOGY (2009)
Recent developments of the quantum chemical cluster approach for modeling enzyme reactions
Per E. M. Siegbahn et al.
JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY (2009)
The reaction force and the transition region of a reaction
Alejandro Toro-Labbe et al.
JOURNAL OF MOLECULAR MODELING (2009)
Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions
Aleksandr V. Marenich et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
The Influence of Protein Dynamics on the Success of Computational Enzyme Design
Jory Z. Ruscio et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)
Sources of error in DFT computations of C-C bond formation thermochemistries: pi ->sigma transformations and error cancellation by DFT methods
Susan N. Pieniazek et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2008)
Quantum mechanical design of enzyme active sites
Xiyun Zhang et al.
JOURNAL OF ORGANIC CHEMISTRY (2008)
Theoretical Study of Cytosine Deamination from the Perspective of the Reaction Force Analysis
Vanessa Labet et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
The putative Diels-Alderase macrophomate synthase is an efficient aldolase
Joerg M. Serafimov et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)
Kemp elimination catalysts by computational enzyme design
Daniela Rothlisberger et al.
NATURE (2008)
Intramolecular cyclizations of polyketide biosynthesis: mining for a Diels-Alderase?
Wendy L. Kelly
ORGANIC & BIOMOLECULAR CHEMISTRY (2008)
De novo computational design of retro-aldol enzymes
Lin Jiang et al.
SCIENCE (2008)
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
Yan Zhao et al.
THEORETICAL CHEMISTRY ACCOUNTS (2008)
Enzyme promiscuity: mechanism and applications
Karl Hult et al.
TRENDS IN BIOTECHNOLOGY (2007)
A new perspective on chemical and physical processes: the reaction force
A. Toro-Labbe et al.
MOLECULAR PHYSICS (2007)
New algorithms and an in silico benchmark for computational enzyme design
Alexandre Zanghellini et al.
PROTEIN SCIENCE (2006)
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
Yan Zhao et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Design of density functionals by combining the method of constraint satisfaction with parametrization for thermochemistry, thermochemical kinetics, and noncovalent interactions
Y Zhao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2006)
Fast carbon-carbon bond formation by a promiscuous lipase
M Svedendahl et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)
Exchange-correlation functional with broad accuracy for metallic and nonmetallic compounds, kinetics, and noncovalent interactions
Y Zhao et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Why enzymes are proficient catalysts: Beyond the Pauling paradigm
XY Zhang et al.
ACCOUNTS OF CHEMICAL RESEARCH (2005)
Enhancing catalytic promiscuity for biocatalysis
RJ Kazlauskas
CURRENT OPINION IN CHEMICAL BIOLOGY (2005)
Macrophomate synthase: QM/MM simulations address the Diels-Alder versus Michael-Aldol reaction mechanism
CRW Guimaraes et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)
Exploring the active-site of a rationally redesigned lipase for catalysis of Michael-type additions
P Carlqvist et al.
CHEMBIOCHEM (2005)
How enzymes work: Analysis by modern rate theory and computer simulations
M Garcia-Viloca et al.
SCIENCE (2004)
Covalent reaction intermediate revealed in crystal structure of the Geobacillus stearothermophilus carboxylesterase Est30
P Liu et al.
JOURNAL OF MOLECULAR BIOLOGY (2004)
Binding affinity prediction with different force fields:: Examination of the linear interaction energy method
M Almlöf et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)
Improved protein-ligand docking using GOLD
ML Verdonk et al.
PROTEINS-STRUCTURE FUNCTION AND GENETICS (2003)
Metal-free organocatalysis through explicit hydrogen bonding interactions
PR Schreiner
CHEMICAL SOCIETY REVIEWS (2003)
Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model
M Cossi et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2003)
Insight into a natural Diels-Alder reaction from the structure of macrophomate synthase
T Ose et al.
NATURE (2003)
Experimental determination of the absolute enantioselectivity of an anti body-catalyzed Diels-Alder reaction and theoretical explorations of the origins of stereoselectivity
CE Cannizzaro et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2003)
Relibase:: Design and development of a database for comprehensive analysis of protein-ligand interactions
M Hendlich et al.
JOURNAL OF MOLECULAR BIOLOGY (2003)
Carbon-carbon bonds by hydrolytic enzymes
C Branneby et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2003)
A new test set for validating predictions of protein-ligand interaction
JWM Nissink et al.
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS (2002)
A new method to detect related function among proteins independent of sequence and fold homology
S Schmitt et al.
JOURNAL OF MOLECULAR BIOLOGY (2002)
The origins of noncovalent catalysis of intermolecular Diels-Alder reactions by cyclodextrins, self-assembling capsules, antibodies, and RNAses
SP Kim et al.
JOURNAL OF ORGANIC CHEMISTRY (2002)
New software for searching the Cambridge Structural Database and visualizing crystal structures
IJ Bruno et al.
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2002)
Ligand binding affinities from MD simulations
J Åqvist et al.
ACCOUNTS OF CHEMICAL RESEARCH (2002)
The Cambridge Structural Database: a quarter of a million crystal structures and rising
FH Allen
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE (2002)
Applications of the Cambridge Structural Database in organic chemistry and crystal chemistry
FH Allen et al.
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2002)
Structure determinants of substrate specificity of hydroxynitrile lyase from Manihot esculenta
H Lauble et al.
PROTEIN SCIENCE (2002)
The depth of chemical time and the power of enzymes as catalysts
R Wolfenden et al.
ACCOUNTS OF CHEMICAL RESEARCH (2001)
Combinatorial and computational challenges for biocatalyst design
FH Arnold
NATURE (2001)
Density functional theory study of aqueous-phase rate acceleration and endo/exo selectivity of the butadiene and acrolein Diels-Alder reaction
S Kong et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2000)
Native protein sequences are close to optimal for their structures
B Kuhlman et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2000)
The Protein Data Bank
HM Berman et al.
NUCLEIC ACIDS RESEARCH (2000)
分享论文
