Comparison of Implicit and Explicit Solvation Models for Iota-Cyclodextrin Conformation Analysis from Replica Exchange Molecular Dynamics-Reference-Cited by-同舟云学术

Comparison of Implicit and Explicit Solvation Models for Iota-Cyclodextrin Conformation Analysis from Replica Exchange Molecular Dynamics

Published:2017-03-23 Issue:4 Volume:57 Page:778-786
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Khuntawee Wasinee,Kunaseth Manaschai¹^ORCID,Rungnim Chompoonut¹,Intagorn Suradej²,Wolschann Peter,Kungwan Nawee³,Rungrotmongkol Thanyada,Hannongbua Supot

Affiliation:

1. National Nanotechnology Center (NANOTEC), National Science and Technology Development Agency (NSTDA), Pathum Thani 12120, Thailand

2. Department of Mathematics, Statistics and Computer Science, Kasetsart University, Kamphaeng Saen Campus, Nakhon Pathom 73140, Thailand

3. Department of Chemistry, Faculty of Science, Chiang Mai University, 239 Huay Kaew Road, Muang District, Chiang Mai 50200, Thailand

Funder

National Research Council of Thailand

Thailand Research Fund

Faculty of Science, Chulalongkorn University

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.6b00595

Reference32 articles.

1. Conformations of some lower-size large-ring cyclodextrins derived from conformational search with molecular dynamics and principal component analysis

2. Structure of δ-Cyclodextrin 13.75H2O

3. Isolation, purification, and characterization of cyclomaltodecaose (?-CD)

4. Strain-Induced “Band Flips” in Cyclodecaamylose and Higher Homologues

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