Computational studies on cholinesterases: Strengthening our understanding of the integration of structure, dynamics and function

Joel L. Sussman; Israel Silman

doi:10.1016/j.neuropharm.2020.108265

Computational studies on cholinesterases: Strengthening our understanding of the integration of structure, dynamics and function

Joel L. Sussman^*, Israel Silman

^*Corresponding author for this work

Research output: Contribution to journal › Review article › peer-review

9 Citations (Scopus)

Abstract

Computational approaches have proved valuable in elucidating structure/function relationships in the cholinesterases in the context of their unusual three-dimensional structure. In this review we survey several recent studies that have enhanced our understanding of how these enzymes function, and have utilized computational approaches both to modulate their activity and to improve the design of lead compounds for their inhibition. An animated Interactive 3D Complement (I3DC) is available in Proteopedia at http://proteopedia.org/w/Journal:Neuropharmacology:2

Original language	English
Article number	108265
Number of pages	8
Journal	Neuropharmacology
Volume	179
Early online date	11 Aug 2020
DOIs	https://doi.org/10.1016/j.neuropharm.2020.108265
Publication status	Published - 15 Nov 2020

All Science Journal Classification (ASJC) codes

Pharmacology
Cellular and Molecular Neuroscience

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10.1016/j.neuropharm.2020.108265

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title = "Computational studies on cholinesterases: Strengthening our understanding of the integration of structure, dynamics and function",

abstract = "Computational approaches have proved valuable in elucidating structure/function relationships in the cholinesterases in the context of their unusual three-dimensional structure. In this review we survey several recent studies that have enhanced our understanding of how these enzymes function, and have utilized computational approaches both to modulate their activity and to improve the design of lead compounds for their inhibition. An animated Interactive 3D Complement (I3DC) is available in Proteopedia at http://proteopedia.org/w/Journal:Neuropharmacology:2",

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AU - Silman, Israel

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N2 - Computational approaches have proved valuable in elucidating structure/function relationships in the cholinesterases in the context of their unusual three-dimensional structure. In this review we survey several recent studies that have enhanced our understanding of how these enzymes function, and have utilized computational approaches both to modulate their activity and to improve the design of lead compounds for their inhibition. An animated Interactive 3D Complement (I3DC) is available in Proteopedia at http://proteopedia.org/w/Journal:Neuropharmacology:2

AB - Computational approaches have proved valuable in elucidating structure/function relationships in the cholinesterases in the context of their unusual three-dimensional structure. In this review we survey several recent studies that have enhanced our understanding of how these enzymes function, and have utilized computational approaches both to modulate their activity and to improve the design of lead compounds for their inhibition. An animated Interactive 3D Complement (I3DC) is available in Proteopedia at http://proteopedia.org/w/Journal:Neuropharmacology:2

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DO - 10.1016/j.neuropharm.2020.108265

M3 - Review article

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VL - 179

JO - Neuropharmacology

JF - Neuropharmacology

M1 - 108265

ER -

Computational studies on cholinesterases: Strengthening our understanding of the integration of structure, dynamics and function

Abstract

All Science Journal Classification (ASJC) codes

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