Applications of the Near Attack Conformation (NAC) approach in the search for Acetylcholinesterase reactivators

Theoretical assessment of the performances of commercial oximes on the reactivation of acetylcholinesterase inhibited by the nerve agent A-242 (novichok)

(2022) Marcelo C. Santos et al.   FOOD AND CHEMICAL TOXICOLOGY

Reactivation of VX-Inhibited Human Acetylcholinesterase by Deprotonated Pralidoxime. A Complementary Quantum Mechanical Study

(2020) Jorge Alberto Valle da Silva et al.   Biomolecules

Fine-Tuning of Sequence Specificity by Near Attack Conformations in Enzyme-Catalyzed Peptide Hydrolysis

(2020) S. Kashif Sadiq   Catalysts

Near Attack Conformation as Strategy for ESIPT Modulation for White-Light Generation

(2020) Emmanuel Santos Moraes et al.   Journal of Physical Chemistry C

Laser Ablation Assists Cyclization Reactions of Hydantoic Acid: A Proof for the Near-Attack Conformation Theory?

(2019) Lucie Kolesniková et al.   Journal of Physical Chemistry Letters

Novichoks: The Dangerous Fourth Generation of Chemical Weapons

(2019) Tanos Franca et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Molecular modelling studies on the interactions of 7-methoxytacrine-4-pyridinealdoxime with VX-inhibited human acetylcholinesterase. A near attack approach to assess different spacer-lengths

(2019) Jorge Alberto Valle da Silva et al.   CHEMICO-BIOLOGICAL INTERACTIONS

A 7-methoxytacrine–4-pyridinealdoxime hybrid as a novel prophylactic agent with reactivation properties in organophosphate intoxication

(2016) E. Nepovimova et al.   Toxicology Research

Perspective: Fifty years of density-functional theory in chemical physics

(2014) Axel D. Becke   JOURNAL OF CHEMICAL PHYSICS

Computing the Role of Near Attack Conformations in an Enzyme-Catalyzed Nucleophilic Bimolecular Reaction

(2014) S. Kashif Sadiq et al.   Journal of Chemical Theory and Computation

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS