Molecular recognition of tripeptides containing tryptophan by cucurbit[8]uril: A computational study

Molecular recognition of tripeptides containing tryptophan by cucurbit[8]uril: A computational study

In this work, molecular dynamics (MD) simulations and time-dependent density functional theory (TD-DFT) calculations were applied to study the formation of binary and ternary complexes between cucurbit[8]uril (CB8) and three tryptophan-containing tripeptides (WGG, GWG, and GGW), as well as heteroter...

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Bibliographic Details
Main Authors: Osama M. Abuhasan, Musa I. El-Barghouthi, Khaled Bodoor, Abdel Monem M. Rawashdeh, Khaleel I. Assaf
Format: Article
Language:English
Published: Elsevier 2023-07-01
Series:Arabian Journal of Chemistry
Subjects:
Cucurbit[8]uril
Tripeptides
Molecular recognition
Molecular dynamics
MM-PBSA
TD-DFT
Online Access:http://www.sciencedirect.com/science/article/pii/S1878535223002812

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http://www.sciencedirect.com/science/article/pii/S1878535223002812

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