| P50 | author | Jean-Luc Fattebert | Q39067182 |
| | Aiyana Emigh | Q59696868 |
| P2093 | author name string | Brian J Bennion | |
| | Edmond Y Lau | |
| | Felice C Lightstone | |
| | Sebnem G Essiz | |
| P2860 | cites work | Structure of HI-6*sarin-acetylcholinesterase determined by X-ray crystallography and molecular dynamics simulation: reactivator mechanism and design | Q21090062 |
| | The global distribution of fatal pesticide self-poisoning: systematic review | Q21257222 |
| | Fractional diffusion-limited component of reactions catalyzed by acetylcholinesterase | Q24300215 |
| | The Protein Data Bank | Q24515306 |
| | The 'aromatic patch' of three proximal residues in the human acetylcholinesterase active centre allows for versatile interaction modes with inhibitors | Q24531206 |
| | CHARMM: the biomolecular simulation program | Q24658108 |
| | Cooperative binding of DNA and CBFbeta to the Runt domain of the CBFalpha studied via MD simulations. | Q24814788 |
| | Generalized Gradient Approximation Made Simple | Q25938998 |
| | Evolutionarily conserved linkage between enzyme fold, flexibility, and catalysis | Q27320714 |
| | "Back door" opening implied by the crystal structure of a carbamoylated acetylcholinesterase | Q27618113 |
| | Crystal structures of aged phosphonylated acetylcholinesterase: nerve agent reaction products at the atomic level | Q27618409 |
| | Structures of recombinant native and E202Q mutant human acetylcholinesterase complexed with the snake-venom toxin fasciculin-II | Q27627732 |
| | X-ray structures of Torpedo californica acetylcholinesterase complexed with (+)-huperzine A and (-)-huperzine B: structural evidence for an active site rearrangement | Q27639524 |
| | Use of a 'caged' analogue to study the traffic of choline within acetylcholinesterase by kinetic crystallography | Q27649071 |
| | Aging of cholinesterases phosphylated by tabun proceeds through O-dealkylation | Q27652714 |
| | Crystallographic snapshots of nonaged and aged conjugates of soman with acetylcholinesterase, and of a ternary complex of the aged conjugate with pralidoxime | Q27656774 |
| | Crystal structures of oxime-bound fenamiphos-acetylcholinesterases: reactivation involving flipping of the His447 ring to form a reactive Glu334-His447-oxime triad | Q27657336 |
| | Backdoor opening mechanism in acetylcholinesterase based on X-ray crystallography and molecular dynamics simulations | Q27667894 |
| | Catalytic-site conformational equilibrium in nerve-agent adducts of acetylcholinesterase: possible implications for the HI-6 antidote substrate specificity | Q27683880 |
| | VMD: visual molecular dynamics | Q27860554 |
| | Scalable molecular dynamics with NAMD | Q27860718 |
| | The molecular mechanism of stabilization of proteins by TMAO and its ability to counteract the effects of urea | Q28200812 |
| | Normal mode analysis of macromolecular motions in a database framework: developing mode concentration as a useful classifying statistic | Q28220822 |
| | Atomic Structure of Acetylcholinesterase from Torpedo californica : A Prototypic Acetylcholine-Binding Protein | Q28247386 |
| | Knowledge-based protein secondary structure assignment | Q29547838 |
| | Preventing misfolding of the prion protein by trimethylamine N-oxide | Q30969085 |
| | Gated Diffusion-controlled Reactions | Q31011573 |
| | Counteraction of urea-induced protein denaturation by trimethylamine N-oxide: a chemical chaperone at atomic resolution | Q33694783 |
| | Analysis of a 10-ns molecular dynamics simulation of mouse acetylcholinesterase | Q34176038 |
| | The dynamics of ligand barrier crossing inside the acetylcholinesterase gorge | Q34183070 |
| | Fasciculins, anticholinesterase toxins from the venom of the green mamba Dendroaspis angusticeps. | Q34262942 |
| | Long route or shortcut? A molecular dynamics study of traffic of thiocholine within the active-site gorge of acetylcholinesterase | Q34398608 |
| | Conformation gating as a mechanism for enzyme specificity | Q36255724 |
| | Free energy landscape for the binding process of Huperzine A to acetylcholinesterase | Q36692853 |
| | Flexibility of aromatic residues in the active-site gorge of acetylcholinesterase: X-ray versus molecular dynamics | Q36838929 |
| | Gates of enzymes | Q37098498 |
| | Evolution of and perspectives on therapeutic approaches to nerve agent poisoning. | Q37869601 |
| | A review on cholinesterase inhibitors for Alzheimer's disease | Q38084168 |
| | The value of novel oximes for treatment of poisoning by organophosphorus compounds | Q38100562 |
| | Pathways of ligand clearance in acetylcholinesterase by multiple copy sampling. | Q38578077 |
| | Y124 at the peripheral anionic site is important for the reactivation of nerve agent-inhibited acetylcholinesterase by H oximes | Q39676409 |
| | Nanosecond dynamics of acetylcholinesterase near the active center gorge | Q40567954 |
| | Electrostatic attraction by surface charge does not contribute to the catalytic efficiency of acetylcholinesterase | Q40792669 |
| | Aging of phosphylated human acetylcholinesterase: catalytic processes mediated by aromatic and polar residues of the active centre | Q41167486 |
| | Allosteric Control of Acetylcholinesterase Catalysis by Fasciculin | Q41302137 |
| | Structural insights into substrate traffic and inhibition in acetylcholinesterase | Q41444745 |
| | Reaction pathway and free-energy barrier for reactivation of dimethylphosphoryl-inhibited human acetylcholinesterase | Q41833021 |
| | Aging mechanism of soman inhibited acetylcholinesterase | Q41842685 |
| | Electrooptical measurements demonstrate a large permanent dipole moment associated with acetylcholinesterase | Q41861380 |
| | How is acetylcholinesterase phosphonylated by soman? An ab initio QM/MM molecular dynamics study | Q42050042 |
| | Reaction profiles of the interaction between sarin and acetylcholinesterase and the S203C mutant: model nucleophiles and QM/MM potential energy surfaces | Q42149918 |
| | Conformational change of proteins arising from normal mode calculations | Q42646780 |
| | Active site gating and substrate specificity of butyrylcholinesterase and acetylcholinesterase: insights from molecular dynamics simulations | Q42800836 |
| | Induced-fit or preexisting equilibrium dynamics? Lessons from protein crystallography and MD simulations on acetylcholinesterase and implications for structure-based drug design | Q43081937 |
| | Quantitative Assessment of Electrostatic Embedding in Density Functional Theory Calculations of Biomolecular Systems | Q44403331 |
| | Improved treatment of the protein backbone in empirical force fields. | Q44735024 |
| | Syrian gas attack reinforces need for better anti-sarin drugs | Q44771834 |
| | Kinetic analysis of interactions between human acetylcholinesterase, structurally different organophosphorus compounds and oximes | Q45118910 |
| | The complex of a bivalent derivative of galanthamine with torpedo acetylcholinesterase displays drastic deformation of the active-site gorge: implications for structure-based drug design | Q45162250 |
| | Role of the peripheral anionic site on acetylcholinesterase: inhibition by substrates and coumarin derivatives | Q46724847 |
| | Molecular docking study on the "back door" hypothesis for product clearance in acetylcholinesterase | Q46845644 |
| | Dynamic mechanism of E2020 binding to acetylcholinesterase: a steered molecular dynamics simulation | Q46866080 |
| | Binding of 125I-fasciculin to rat brain acetylcholinesterase. The complex still binds diisopropyl fluorophosphate | Q48266569 |
| | Small molecular products of dealkylation in soman-inhibited electric eel acetylcholinesterase. | Q51448661 |
| | Acetylcholinesterase: electrostatic steering increases the rate of ligand binding. | Q52402262 |
| | How does huperzine A enter and leave the binding gorge of acetylcholinesterase? Steered molecular dynamics simulations. | Q53612283 |
| | Site-directed mutants designed to test back-door hypotheses of acetylcholinesterase function. | Q53987467 |
| | Open "back door" in a molecular dynamics simulation of acetylcholinesterase. | Q54032280 |
| | Reaction Products of Acetylcholinesterase and VX Reveal a Mobile Histidine in the Catalytic Triad | Q55897872 |
| | Semianalytical treatment of solvation for molecular mechanics and dynamics | Q56866446 |
| | Benchmark Database of Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions and Its Use to Test Theoretical Methods | Q57402199 |
| | Fasciculin 2 Binds to the Peripheral Site on Acetylcholinesterase and Inhibits Substrate Hydrolysis by Slowing a Step Involving Proton Transfer during Enzyme Acylation | Q71996658 |
| | Ageing and dealkylation of soman (pinacolylmethylphosphonofluoridate)-inactivated eel cholinesterase | Q72335377 |
| | The "back door" hypothesis for product clearance in acetylcholinesterase challenged by site-directed mutagenesis | Q72808598 |
| | Peripheral binding site is involved in the neurotrophic activity of acetylcholinesterase | Q73320982 |
| | Electrostatic steering of substrate to acetylcholinesterase: analysis of field fluctuations | Q73459271 |
| | Amino acid residues involved in the interaction of acetylcholinesterase and butyrylcholinesterase with the carbamates Ro 02-0683 and bambuterol, and with terbutaline | Q78122907 |
| | Turnover number of acetyl-cholinesterase | Q79108358 |
| | Substrate and product trafficking through the active center gorge of acetylcholinesterase analyzed by crystallography and equilibrium binding | Q79892396 |
| | Crystal structures of acetylcholinesterase in complex with HI-6, Ortho-7 and obidoxime: structural basis for differences in the ability to reactivate tabun conjugates | Q80022445 |
| | Energy landscapes of human acetylcholinesterase and its Huperzine A-inhibited counterpart | Q85550984 |
| | Motional heterogeneity in human acetylcholinesterase revealed by a non-Gaussian model for elastic incoherent neutron scattering | Q86629720 |
| P275 | copyright license | Creative Commons Attribution 4.0 International | Q20007257 |
| P6216 | copyright status | copyrighted | Q50423863 |
| P4510 | describes a project that uses | molecular dynamics simulation | Q901663 |
| P433 | issue | 4 | |
| P407 | language of work or name | English | Q1860 |
| P921 | main subject | soman | Q408044 |
| | molecular dynamics simulation | Q901663 |
| P304 | page(s) | e0121092 | |
| P577 | publication date | 2015-01-01 | |
| P1433 | published in | PLOS One | Q564954 |
| P1476 | title | A wrench in the works of human acetylcholinesterase: soman induced conformational changes revealed by molecular dynamics simulations | |
| P478 | volume | 10 | |