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. |
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| 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 |
| ISSN: | 1573-4951 |
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| DOI: | 10.1007/s10822-026-00817-2 |
