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GPCRs through the keyhole: the role of protein flexibility in ligand binding to β-adrenoceptors.
J Biomol Struct Dyn. 2017 Sep;35(12):2604-2619. doi: 10.1080/07391102.2016.1226197. Epub 2016 Sep 1.
J Biomol Struct Dyn. 2017.
PMID: 27532213
The fitness burden imposed by synthesising quorum sensing signals.
Ruparell A, Dubern JF, Ortori CA, Harrison F, Halliday NM, Emtage A, Ashawesh MM, Laughton CA, Diggle SP, Williams P, Barrett DA, Hardie KR.
Ruparell A, et al.
Sci Rep. 2016 Sep 12;6:33101. doi: 10.1038/srep33101.
Sci Rep. 2016.
PMID: 27616328
Free PMC article.
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Assessing GPCR homology models constructed from templates of various transmembrane sequence identities: Binding mode prediction and docking enrichment.
Loo JSE, Emtage AL, Ng KW, Yong ASJ, Doughty SW.
Loo JSE, et al. Among authors: emtage al.
J Mol Graph Model. 2018 Mar;80:38-47. doi: 10.1016/j.jmgm.2017.12.017. Epub 2017 Dec 29.
J Mol Graph Model. 2018.
PMID: 29306746
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Evaluating the performance of MM/PBSA for binding affinity prediction using class A GPCR crystal structures.
Yau MQ, Emtage AL, Chan NJY, Doughty SW, Loo JSE.
Yau MQ, et al. Among authors: emtage al.
J Comput Aided Mol Des. 2019 May;33(5):487-496. doi: 10.1007/s10822-019-00201-3. Epub 2019 Apr 15.
J Comput Aided Mol Des. 2019.
PMID: 30989574
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Benchmarking the performance of MM/PBSA in virtual screening enrichment using the GPCR-Bench dataset.
Yau MQ, Emtage AL, Loo JSE.
Yau MQ, et al. Among authors: emtage al.
J Comput Aided Mol Des. 2020 Nov;34(11):1133-1145. doi: 10.1007/s10822-020-00339-5. Epub 2020 Aug 27.
J Comput Aided Mol Des. 2020.
PMID: 32851579
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Ligand discrimination during virtual screening of the CB1 cannabinoid receptor crystal structures following cross-docking and microsecond molecular dynamics simulations.
Loo JSE, Emtage AL, Murali L, Lee SS, Kueh ALW, Alexander SPH.
Loo JSE, et al. Among authors: emtage al.
RSC Adv. 2019 May 21;9(28):15949-15956. doi: 10.1039/c9ra01095e. eCollection 2019 May 20.
RSC Adv. 2019.
PMID: 35521393
Free PMC article.
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