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Resolving the ambiguous binding site of quercetin at the calcineurin subunit junction using funnel metadynamics with deep learning collective variables.

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Title: Resolving the ambiguous binding site of quercetin at the calcineurin subunit junction using funnel metadynamics with deep learning collective variables.
Authors: Loo JSE; School of Pharmacy, Faculty of Health and Medical Sciences, Taylor's University, No. 1 Jalan Taylors, 47500, Subang Jaya, Selangor, Malaysia. JasonSiauEe.Loo@taylors.edu.my.; Centre for Active Living, Taylor's University, No. 1 Jalan Taylors, 47500, Subang Jaya, Selangor, Malaysia. JasonSiauEe.Loo@taylors.edu.my., Yau MQ; School of Pharmacy, Faculty of Health and Medical Sciences, Taylor's University, No. 1 Jalan Taylors, 47500, Subang Jaya, Selangor, Malaysia.; Centre for Active Living, Taylor's University, No. 1 Jalan Taylors, 47500, Subang Jaya, Selangor, Malaysia.
Source: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2026 Apr 29; Vol. 40 (1). Date of Electronic Publication: 2026 Apr 29.
Publication Type: Journal Article; Research Support, Non-U.S. Gov't
Journal Info: Publisher: Springer Country of Publication: Netherlands NLM ID: 8710425 Publication Model: Electronic Cited Medium: Internet ISSN: 1573-4951 (Electronic) Linking ISSN: 0920654X NLM ISO Abbreviation: J Comput Aided Mol Des Subsets: MEDLINE
Database: MEDLINE Ultimate
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  Data: <searchLink fieldCode="AU" term="%22Loo+JSE%22">Loo JSE</searchLink>; School of Pharmacy, Faculty of Health and Medical Sciences, Taylor's University, No. 1 Jalan Taylors, 47500, Subang Jaya, Selangor, Malaysia. JasonSiauEe.Loo@taylors.edu.my.; Centre for Active Living, Taylor's University, No. 1 Jalan Taylors, 47500, Subang Jaya, Selangor, Malaysia. JasonSiauEe.Loo@taylors.edu.my.<br /><searchLink fieldCode="AU" term="%22Yau+MQ%22">Yau MQ</searchLink>; School of Pharmacy, Faculty of Health and Medical Sciences, Taylor's University, No. 1 Jalan Taylors, 47500, Subang Jaya, Selangor, Malaysia.; Centre for Active Living, Taylor's University, No. 1 Jalan Taylors, 47500, Subang Jaya, Selangor, Malaysia.
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  Data: <searchLink fieldCode="JN" term="%228710425%22">Journal of computer-aided molecular design</searchLink> [J Comput Aided Mol Des] 2026 Apr 29; Vol. 40 (1). <i>Date of Electronic Publication: </i>2026 Apr 29.
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  Data: <i>Publisher: </i><searchLink fieldCode="PB" term="%22Springer%22">Springer </searchLink><i>Country of Publication: </i>Netherlands <i>NLM ID: </i>8710425 <i>Publication Model: </i>Electronic <i>Cited Medium: </i>Internet <i>ISSN: </i>1573-4951 (Electronic) <i>Linking ISSN: </i><searchLink fieldCode="IS" term="%220920654X%22">0920654X </searchLink><i>NLM ISO Abbreviation: </i>J Comput Aided Mol Des <i>Subsets: </i>MEDLINE
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        Value: 10.1007/s10822-026-00817-2
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      – Code: eng
        Text: English
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      – TitleFull: Resolving the ambiguous binding site of quercetin at the calcineurin subunit junction using funnel metadynamics with deep learning collective variables.
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            – D: 29
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              Text: 2026 Apr 29
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              Y: 2026
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