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LINCS: A linear constraint solver for molecular simulations
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September 1997 |
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Alternative Fast and Slow Primary Charge‐Separation Pathways in Photosystem II
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journal
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March 2023 |
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Laboratory Evolution of Stereoselective Enzymes: A Prolific Source of Catalysts for Asymmetric Reactions
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journal
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August 2010 |
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Inversion of Enantioselectivity of a Mononuclear Non‐Heme Iron(II)‐dependent Hydroxylase by Tuning the Interplay of Metal‐Center Geometry and Protein Structure
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journal
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July 2013 |
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Expanding the Enzyme Universe: Accessing Non-Natural Reactions by Mechanism-Guided Directed Evolution
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February 2015 |
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Directed Evolution Empowered Redesign of Natural Proteins for the Sustainable Production of Chemicals and Pharmaceuticals
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December 2018 |
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Engineering a Non‐Natural Photoenzyme for Improved Photon Efficiency**
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December 2021 |
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GROMACS: Fast, flexible, and free
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January 2005 |
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AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading
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January 2009 |
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CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields
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January 2009 |
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A Molecular Mechanics Model for Flavins
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August 2019 |
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Software update: The ORCA program system—Version 5.0
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March 2022 |
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Methods for Finding Saddle Points and Minimum Energy Paths
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book
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January 2005 |
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Computational evidence support the hypothesis of neuroglobin also acting as an electron transfer species
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April 2017 |
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VMD: Visual molecular dynamics
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February 1996 |
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A first-principles method to model perturbed electronic wavefunctions: the effect of an external homogeneous electric field
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August 2001 |
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Old yellow enzyme at 2 Å resolution: overall structure, ligand binding, and comparison with related flavoproteins
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November 1994 |
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Parametrization of halogen bonds in the CHARMM general force field: Improved treatment of ligand–protein interactions
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October 2016 |
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Selective C H bond functionalization with engineered heme proteins: new tools to generate complexity
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April 2019 |
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New catalytic reactions by enzyme engineering
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May 2022 |
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Mechanism of Oxygen Evolution and Mn4CaO5 Cluster Restoration in the Natural Water-Oxidizing Catalyst
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July 2021 |
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Theoretical Insights into the Mechanism and Stereoselectivity of Olefin Cyclopropanation Catalyzed by Two Engineered Cytochrome P450 Enzymes
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August 2018 |
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Role of Environmental Dynamic Polarizability in Static Excited State Properties of Embedded Molecular Systems: Application to Disordered Fluorographene Systems
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December 2022 |
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Alternative Electron-Transfer Channels Ensure Ultrafast Deactivation of Light-Induced Excited States in Riboflavin Binding Protein
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July 2017 |
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Short-Range Electron Transfer in Reduced Flavodoxin: Ultrafast Nonequilibrium Dynamics Coupled with Protein Fluctuations
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May 2018 |
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Modeling Enzymatic Enantioselectivity using Quantum Chemical Methodology
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May 2020 |
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Understanding the Mechanistic Requirements for Efficient and Stereoselective Alkene Epoxidation by a Cytochrome P450 Enzyme
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journal
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February 2021 |
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Enantioselective Radical Processes †
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journal
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August 2003 |
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PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical p K a Predictions
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journal
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December 2010 |
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Quaternary Charge-Transfer Complex Enables Photoenzymatic Intermolecular Hydroalkylation of Olefins
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journal
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December 2020 |
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Photoenzymatic Synthesis of α-Tertiary Amines by Engineered Flavin-Dependent “Ene”-Reductases
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November 2021 |
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The Transformative Power of Biocatalysis in Convergent Synthesis
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journal
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March 2022 |
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Engineered P450 Atom-Transfer Radical Cyclases are Bifunctional Biocatalysts: Reaction Mechanism and Origin of Enantioselectivity
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July 2022 |
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Mechanism and Dynamics of Photodecarboxylation Catalyzed by Lactate Monooxygenase
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June 2023 |
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Analysis of the Structural Diversity, Substitution Patterns, and Frequency of Nitrogen Heterocycles among U.S. FDA Approved Pharmaceuticals: Miniperspective
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October 2014 |
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Statistical Mechanical Modeling of Chemical Reactions in Complex Systems: The Reaction Free Energy Surface
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September 2004 |
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Unambiguous Assignment of Reduction Potentials in Diheme Cytochromes
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July 2014 |
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How the Reorganization Free Energy Affects the Reduction Potential of Structurally Homologous Cytochromes
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April 2014 |
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Engineering the third wave of biocatalysis
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May 2012 |
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Substrate control in stereoselective lanthionine biosynthesis
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November 2014 |
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CHARMM36m: an improved force field for folded and intrinsically disordered proteins
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journal
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November 2016 |
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Asymmetric redox-neutral radical cyclization catalysed by flavin-dependent ‘ene’-reductases
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December 2019 |
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Extending the application of biocatalysis to meet the challenges of drug development
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November 2018 |
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The importance of catalytic promiscuity for enzyme design and evolution
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November 2019 |
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Photoenzymatic enantioselective intermolecular radical hydroalkylation
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June 2020 |
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The electron–proton bottleneck of photosynthetic oxygen evolution
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May 2023 |
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Engineering new catalytic activities in enzymes
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January 2020 |
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Photoenzymatic enantioselective intermolecular radical hydroamination
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July 2023 |
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Combining chemistry and protein engineering for new-to-nature biocatalysis
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January 2022 |
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Conformational diversity and enantioconvergence in potato epoxide hydrolase 1
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January 2016 |
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Total synthesis of complex terpenoids employing radical cascade processes
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January 2018 |
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A quantitative connection of experimental and simulated folding landscapes by vibrational spectroscopy
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January 2018 |
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Some applications of the transition state method to the calculation of reaction velocities, especially in solution
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January 1935 |
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A climbing image nudged elastic band method for finding saddle points and minimum energy paths
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December 2000 |
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Canonical sampling through velocity rescaling
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January 2007 |
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Theoretical characterization of electronic states in interacting chemical systems
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February 2009 |
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Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions
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January 1980 |
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Comparison of simple potential functions for simulating liquid water
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July 1983 |
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Molecular dynamics with coupling to an external bath
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October 1984 |
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Density‐functional thermochemistry. III. The role of exact exchange
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April 1993 |
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A smooth particle mesh Ewald method
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November 1995 |
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Origins of stereoselectivity in evolved ketoreductases
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December 2015 |
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Frontiers in Multiscale Modeling of Photoreceptor Proteins
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February 2021 |
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Photoexcitation of flavoenzymes enables a stereoselective radical cyclization
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June 2019 |
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Density-Functional Theory of the Electronic Structure of Molecules
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October 1995 |