Hidden alternative structures of proline isomerase essential for catalysis
|
journal
|
December 2009 |
Temperature-Induced Replacement of Phosphate Proton with Metal Ion Captured in Neutron Structures of A-DNA
|
journal
|
December 2018 |
Structures of paraoxon-inhibited human acetylcholinesterase reveal perturbations of the acyl loop and the dimer interface: Paraoxon-Inhibited Human Acetylcholinesterase
|
journal
|
June 2016 |
Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella sampling
|
journal
|
February 1977 |
Catalytic-site conformational equilibrium in nerve-agent adducts of acetylcholinesterase: Possible implications for the HI-6 antidote substrate specificity
|
journal
|
May 2013 |
Crystal Structures of Aged Phosphonylated Acetylcholinesterase: Nerve Agent Reaction Products at the Atomic Level † , ‡
|
journal
|
June 1999 |
The ORCA program system: The ORCA program system
|
journal
|
June 2011 |
Structure of HI-6•Sarin-Acetylcholinesterase Determined by X-Ray Crystallography and Molecular Dynamics Simulation: Reactivator Mechanism and Design
|
journal
|
June 2009 |
The Amber biomolecular simulation programs
|
journal
|
January 2005 |
The impact of crystallization conditions on structure-based drug design: A case study on the methylene blue/acetylcholinesterase complex: The Impact of Crystallization Conditions on Structure-Based Drug Design
|
journal
|
March 2016 |
Extension to the weighted histogram analysis method: combining umbrella sampling with free energy calculations
|
journal
|
March 2001 |
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
|
journal
|
August 1980 |
A Metastable State of Torpedo californica Acetylcholinesterase Generated by Modification with Organomercurials
|
journal
|
December 1994 |
Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes
|
journal
|
March 1977 |
Joint X-ray/Neutron Crystallographic Study of HIV-1 Protease with Clinical Inhibitor Amprenavir: Insights for Drug Design
|
journal
|
June 2013 |
Structures of Human Acetylcholinesterase in Complex with Pharmacologically Important Ligands
|
journal
|
October 2012 |
Asymmetric fluorogenic organophosphates for the development of active organophosphate hydrolases with reversed stereoselectivity
|
journal
|
April 2007 |
Comparison of simple potential functions for simulating liquid water
|
journal
|
July 1983 |
COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient
|
journal
|
January 1993 |
Crystal Structures of Acetylcholinesterase in Complex with Organophosphorus Compounds Suggest that the Acyl Pocket Modulates the Aging Reaction by Precluding the Formation of the Trigonal Bipyramidal Transition State † , ‡
|
journal
|
April 2007 |
MolProbity: all-atom contacts and structure validation for proteins and nucleic acids
|
journal
|
May 2007 |
SAR study to find optimal cholinesterase reactivator against organophosphorous nerve agents and pesticides
|
journal
|
August 2016 |
Identification of Metabolites of Nerve Agent VX in Serum Collected from a Victim
|
journal
|
September 1998 |
Calculating Structures and Free Energies of Complex Molecules: Combining Molecular Mechanics and Continuum Models
|
journal
|
December 2000 |
CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields
|
journal
|
January 2009 |
Reactivation kinetics of acetylcholinesterase from different species inhibited by highly toxic organophosphates
|
journal
|
September 2002 |
Autocatalytic Hydrolysis of V-Type Nerve Agents
|
journal
|
January 1996 |
Structure of a complex of the potent and specific inhibitor BW284C51 with Torpedo californica acetylcholinesterase
|
journal
|
September 2002 |
Reactivation of Tabun-inhibited Acetylcholinesterase Investigated by Two Oximes and Mutagenesis
|
journal
|
January 2012 |
Structural Changes of Phenylalanine 338 and Histidine 447 Revealed by the Crystal Structures of Tabun-Inhibited Murine Acetylcholinesterase † , ‡
|
journal
|
January 2006 |
CHARMM: The biomolecular simulation program
|
journal
|
July 2009 |
Fully optimized contracted Gaussian basis sets for atoms Li to Kr
|
journal
|
August 1992 |
Development and testing of a general amber force field
|
journal
|
January 2004 |
Reaction Products of Acetylcholinesterase and VX Reveal a Mobile Histidine in the Catalytic Triad
|
journal
|
October 1999 |
The CCP4 suite programs for protein crystallography
|
journal
|
September 1994 |
Acetylcholinesterase: From 3D structure to function
|
journal
|
September 2010 |
Three distinct domains in the cholinesterase molecule confer selectivity for acetyl- and butyrylcholinesterase inhibitors
|
journal
|
November 1993 |
Crystallographic Snapshots of Nonaged and Aged Conjugates of Soman with Acetylcholinesterase, and of a Ternary Complex of the Aged Conjugate with Pralidoxime †
|
journal
|
December 2009 |
Structure-Based Optimization of Nonquaternary Reactivators of Acetylcholinesterase Inhibited by Organophosphorus Nerve Agents
|
journal
|
April 2018 |
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
|
journal
|
April 2010 |
Structural Evidence That Human Acetylcholinesterase Inhibited by Tabun Ages through O-Dealkylation
|
journal
|
May 2010 |
Oxime-assisted Acetylcholinesterase Catalytic Scavengers of Organophosphates That Resist Aging
|
journal
|
July 2011 |
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
|
journal
|
January 2005 |
Effect of the damping function in dispersion corrected density functional theory
|
journal
|
March 2011 |
N-glycosylation of human acetylcholinesterase: effects on activity, stability and biosynthesis
|
journal
|
December 1993 |
Density‐functional thermochemistry. III. The role of exact exchange
|
journal
|
April 1993 |
A conformational change in the peripheral anionic site of Torpedo californica acetylcholinesterase induced by a bis-imidazolium oxime
|
journal
|
August 2015 |
Structures of Human Acetylcholinesterase Bound to Dihydrotanshinone I and Territrem B Show Peripheral Site Flexibility
|
journal
|
September 2013 |
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
|
journal
|
January 1988 |
Oxime-assisted reactivation of tabun-inhibited acetylcholinesterase analysed by active site mutations
|
journal
|
August 2018 |
HKL -3000: the integration of data reduction and structure solution – from diffraction images to an initial model in minutes
|
journal
|
July 2006 |
The role of excitotoxicity in organophosphorous nerve agents central poisoning
|
journal
|
July 1997 |
Molecular dynamics with coupling to an external bath
|
journal
|
October 1984 |
ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB
|
journal
|
July 2015 |
Features and development of Coot
|
journal
|
March 2010 |
Umbrella sampling: Umbrella sampling
|
journal
|
May 2011 |
The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities
|
journal
|
February 2015 |
THE weighted histogram analysis method for free-energy calculations on biomolecules. I. The method
|
journal
|
October 1992 |
Catalytic Soman Scavenging by the Y337A/F338A Acetylcholinesterase Mutant Assisted with Novel Site-Directed Aldoximes
|
journal
|
April 2015 |
Structure of a prereaction complex between the nerve agent sarin, its biological target acetylcholinesterase, and the antidote HI-6
|
journal
|
May 2016 |
Limitations in current acetylcholinesterase structure-based design of oxime antidotes for organophosphate poisoning: Structure-based design of OP-AChE reactivators
|
journal
|
July 2016 |
A step toward the reactivation of aged cholinesterases – Crystal structure of ligands binding to aged human butyrylcholinesterase
|
journal
|
March 2013 |
PHENIX: a comprehensive Python-based system for macromolecular structure solution
|
journal
|
January 2010 |
Structural Insights of Stereospecific Inhibition of Human Acetylcholinesterase by VX and Subsequent Reactivation by HI-6
|
journal
|
November 2018 |
Potential energy functions for atomic-level simulations of water and organic and biomolecular systems
|
journal
|
May 2005 |
Imidazole Aldoximes Effective in Assisting Butyrylcholinesterase Catalysis of Organophosphate Detoxification
|
journal
|
February 2014 |
Quantitation of Metabolites of the Nerve Agents Sarin, Soman, Cyclohexylsarin, VX, and Russian VX in Human Urine Using Isotope-Dilution Gas Chromatography-Tandem Mass Spectrometry
|
journal
|
July 2004 |
Novel Nerve-Agent Antidote Design Based on Crystallographic and Mass Spectrometric Analyses of Tabun-Conjugated Acetylcholinesterase in Complex with Antidotes
|
journal
|
April 2007 |
Front Cover: The Intermetalloid Cluster Cation (CuBi 8 ) 3+ (Chem. Eur. J. 1/2018)
|
journal
|
November 2017 |
"To Be or Not to Be" Protonated: Atomic Details of Human Carbonic Anhydrase-Clinical Drug Complexes by Neutron Crystallography and Simulation
|
journal
|
March 2018 |
Crystal structures of acetylcholinesterase in complex with HI-6, Ortho-7 and obidoxime: Structural basis for differences in the ability to reactivate tabun conjugates
|
journal
|
August 2006 |
Neutron Diffraction Reveals Hydrogen Bonds Critical for cGMP-Selective Activation: Insights for cGMP-Dependent Protein Kinase Agonist Design
|
journal
|
October 2014 |
Crystal Structure of Mouse Acetylcholinesterase: A PERIPHERAL SITE-OCCLUDING LOOP IN A TETRAMERIC ASSEMBLY
|
journal
|
January 1999 |
Interaction kinetics of oximes with native, phosphylated and aged human acetylcholinesterase
|
journal
|
September 2010 |
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
|
journal
|
November 1994 |
Accessing protein conformational ensembles using room-temperature X-ray crystallography
|
journal
|
September 2011 |
Room Temperature Neutron Crystallography of Drug Resistant HIV-1 Protease Uncovers Limitations of X-ray Structural Analysis at 100 K
|
journal
|
February 2017 |
A new and rapid colorimetric determination of acetylcholinesterase activity
|
journal
|
July 1961 |
The cholinesterases
|
journal
|
March 1991 |
The role of excitotoxicity in organophosphorous nerve agents central poisoning
|
journal
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June 1997 |
Potent 3-Hydroxy-2-Pyridine Aldoxime Reactivators of Organophosphate-Inhibited Cholinesterases with Predicted Blood-Brain Barrier Penetration
|
journal
|
June 2018 |
PARP1 exhibits enhanced association and catalytic efficiency with γH2A.X-nucleosome
|
journal
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December 2019 |
Taking a snapshot of the triplet excited state of an OLED organometallic luminophore using X-rays
|
journal
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May 2020 |
Cavin1 intrinsically disordered domains are essential for fuzzy electrostatic interactions and caveola formation
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journal
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February 2021 |
The oligomeric structures of plant cryptochromes
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journal
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May 2020 |
NADPH levels affect cellular epigenetic state by inhibiting HDAC3–Ncor complex
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journal
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January 2021 |
MolProbity: all-atom contacts and structure validation for proteins and nucleic acids
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text
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January 2007 |
CHARMM: the biomolecular simulation program
|
text
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January 2009 |
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
|
text
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January 1988 |
PHENIX: a comprehensive Python-based system for macromolecular structure solution.
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text
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January 2010 |