Conformation study of ɛ-cyclodextrin: Replica exchange molecular dynamics simulations-Reference-Cited by-同舟云学术

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Conformation study of ɛ-cyclodextrin: Replica exchange molecular dynamics simulations

Published:2016-05 Issue: Volume:141 Page:99-105
ISSN:0144-8617
Container-title:Carbohydrate Polymers
language:en
Short-container-title:Carbohydrate Polymers

Author:

Khuntawee Wasinee,Rungrotmongkol Thanyada,Wolschann Peter,Pongsawasdi Piamsook,Kungwan Nawee,Okumura Hisashi,Hannongbua Supot

Funder

National Research Council of Thailand

90th anniversary of Chulalongkorn University

TRF-CHE Research Grant for New Scholars

Publisher

Elsevier BV

Subject

Materials Chemistry,Polymers and Plastics,Organic Chemistry

Reference43 articles.

1. Solvated ensemble averaging in the calculation of partial atomic charges;Basma;Journal of Computational Chemistry,2001

2. In silico properties characterization of water-soluble γ-cyclodextrin bi-capped C60 complex: Free energy and geometrical insights for stability and solubility;Cao;Carbohydrate Polymers,2015

3. AMBER 10;Case,2008

4. Molecular dynamics studies of native and substituted cyclodextrins in different media: 1. Charge derivation and force field performances;Cezard;Physical Chemistry Chemical Physics,2011

5. Modified replica exchange simulation methods for local structure refinement;Cheng;Journal of Physical Chemistry B,2005

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1. An enantioselective study of β‐cyclodextrin and ionic liquid‐β‐cyclodextrin towards propranolol enantiomers by molecular dynamic simulations;Journal of Computational Chemistry;2024-02-19

2. Conformation and hydration property of low-acetyl gellan gum under microwave irradiation: Experiments and molecular dynamics simulations;Food Hydrocolloids;2023-12

3. A comparative study on inclusion complex formation between formononetin and β-cyclodextrin derivatives through multiscale classical and umbrella sampling simulations;Carbohydrate Polymers;2023-06

4. Effect of temperature on the structure and drug-release behaviour of inclusion complex of β-cyclodextrin with cyclophosphamide: a molecular dynamics study;Soft Matter;2023

5. Cyclodextrin inclusion complexation and pharmaceutical applications;ScienceAsia;2020

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