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231224s2017 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.24836
|2 doi
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|a pubmed24n0908.xml
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|e rakwb
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|a eng
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| 100 |
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|a Chéron, Jean-Baptiste
|e verfasserin
|4 aut
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| 245 |
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|a Update of the ATTRACT force field for the prediction of protein-protein binding affinity
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|c 2017
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
|b cr
|2 rdacarrier
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| 500 |
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|a Date Completed 21.05.2019
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|a Date Revised 21.05.2019
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|a published: Print-Electronic
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|a Citation Status MEDLINE
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|a © 2017 Wiley Periodicals, Inc.
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|a Determining the protein-protein interactions is still a major challenge for molecular biology. Docking protocols has come of age in predicting the structure of macromolecular complexes. However, they still lack accuracy to estimate the binding affinities, the thermodynamic quantity that drives the formation of a complex. Here, an updated version of the protein-protein ATTRACT force field aiming at predicting experimental binding affinities is reported. It has been designed on a dataset of 218 protein-protein complexes. The correlation between the experimental and predicted affinities reaches 0.6, outperforming most of the available protocols. Focusing on a subset of rigid and flexible complexes, the performance raises to 0.76 and 0.69, respectively. © 2017 Wiley Periodicals, Inc
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|a News
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|a Research Support, Non-U.S. Gov't
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|a binding affinity
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|a coarse-grained force field
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| 650 |
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|a docking
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|a protein-protein interaction
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| 650 |
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|a scoring function
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| 650 |
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|a Proteins
|2 NLM
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| 700 |
1 |
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|a Zacharias, Martin
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Antonczak, Serge
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Fiorucci, Sébastien
|e verfasserin
|4 aut
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| 773 |
0 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 38(2017), 21 vom: 05. Juni, Seite 1887-1890
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
1 |
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|g volume:38
|g year:2017
|g number:21
|g day:05
|g month:06
|g pages:1887-1890
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| 856 |
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|u http://dx.doi.org/10.1002/jcc.24836
|3 Volltext
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