ArticleJournal of chemical theory and computation2013
Conformational analysis and parallel QM/MM X-ray refinement of protein bound anti-Alzheimer drug donepezil.
Article in Journal of chemical theory and computation, 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
12 citing papers in PubMed, 27 citations in OpenAlex.
- Riboflavin-sensitized photoinduced degradation of donepezil hydrochloride: kinetic and computational insights for pharmaceutical formulation.RSC advances · 2025Article
- Accelerating reliable multiscale quantum refinement of protein-drug systems enabled by machine learning.Nature communications · 2024Article
- Ensemble completeness in conformer sampling: the case of small macrocycles.Journal of cheminformatics · 2021Article
- 'International journal of molecular sciences · 2021Article
- Metabolite Structure Assignment Using In Silico NMR Techniques.Analytical chemistry · 2020Article
- Solving the scalability issue in quantum-based refinement: Q|R#1.Acta crystallographica. Section D, Structural biology · 2017Article
- Conformational energy range of ligands in protein crystal structures: The difficult quest for accurate understanding.Journal of molecular recognition : JMR · 2017Review
- Quantum crystallography.Chemical science · 2017Review
- Q|R: quantum-based refinement.Acta crystallographica. Section D, Structural biology · 2017Article
- Recent Progress in Treating Protein-Ligand Interactions with Quantum-Mechanical Methods.International journal of molecular sciences · 2016Review
- Understanding TRPV1 activation by ligands: Insights from the binding modes of capsaicin and resiniferatoxin.Proceedings of the National Academy of Sciences of the United States of America · 2016Article
- Using quantum mechanical approaches to study biological systems.Accounts of chemical research · 2014Article
Corrections and comments
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Authors and funding
4 authors at 1 institution in 1 country.
Funding
Abstract
The recognition and association of donepezil with acetylcholinesterase (AChE) has been extensively studied in the past several decades because of the former's use as a palliative treatment for mild Alzheimer disease. Herein we examine the conformational properties of donepezil and we re-examine the donepezil-AChE crystal structure using combined quantum mechanical/molecular mechanical (QM/MM) X-ray refinement tools. Donepezil's conformational energy surface was explored using the M06 suite of density functionals and with the MP2/complete basis set (CBS) method using the aug-cc-pVXZ (X = D and T) basis sets. The donepezil-AChE complex (PDB 1EVE) was also re-refined through a parallel QM/MM X-ray refinement approach based on an in-house
Identifiers
What OpenQuestion holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.