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

Author:

Khuntawee Wasinee,Kunaseth Manaschai1ORCID,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

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