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231225s2020 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.26070
|2 doi
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|a pubmed24n1005.xml
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|a DE-627
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|e rakwb
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|a eng
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| 100 |
1 |
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|a Wu, Zhenliang
|e verfasserin
|4 aut
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| 245 |
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|a Determining Optimal Coarse-Grained Representation for Biomolecules Using Internal Cluster Validation Indexes
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|c 2020
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Completed 17.08.2020
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|a Date Revised 17.08.2020
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2019 Wiley Periodicals, Inc.
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|a The development of ultracoarse-grained models for large biomolecules needs to derive the optimal number of coarse-grained (CG) sites to represent the targets. In this work, we propose to use the statistical internal cluster validation indexes to determine the optimal number of CG sites that are optimized based on the essential dynamics coarse-graining method. The calculated curves of Calinski-Harabasz and Silhouette Coefficient indexes exhibit the extrema corresponding to the similar CG numbers. The calculated ratios of the optimal CG numbers to the residue numbers of fine-grained models are in the range from 4 to 2. The comparison of the stability of index results indicates that Calinski-Harabasz index is the better choice to determine the optimal CG representation in coarse-graining. © 2019 Wiley Periodicals, Inc
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a CH index
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|a SC index
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|a coarse-graining
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|a internal cluster validation index
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|a optimal CG sites
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| 700 |
1 |
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|a Zhang, Yuwei
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Zhang, John Zenghui
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Xia, Kelin
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Xia, Fei
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 41(2020), 1 vom: 05. Jan., Seite 14-20
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
1 |
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|g volume:41
|g year:2020
|g number:1
|g day:05
|g month:01
|g pages:14-20
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|u http://dx.doi.org/10.1002/jcc.26070
|3 Volltext
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