Delemotte L - Search Results

1

Conformational landscapes of membrane proteins delineated by enhanced sampling molecular dynamics simulations.

Harpole TJ, Delemotte L. Harpole TJ, et al. Among authors: delemotte l. Biochim Biophys Acta Biomembr. 2018 Apr;1860(4):909-926. doi: 10.1016/j.bbamem.2017.10.033. Epub 2017 Nov 4. Biochim Biophys Acta Biomembr. 2018. PMID: 29113819 Free article. Review.

2

Voltage-gated ion channel modulation by lipids: insights from molecular dynamics simulations.

Kasimova MA, Tarek M, Shaytan AK, Shaitan KV, Delemotte L. Kasimova MA, et al. Among authors: delemotte l. Biochim Biophys Acta. 2014 May;1838(5):1322-31. doi: 10.1016/j.bbamem.2014.01.024. Epub 2014 Feb 8. Biochim Biophys Acta. 2014. PMID: 24513257 Free article.

3

Molecular simulations and free-energy calculations suggest conformation-dependent anion binding to a cytoplasmic site as a mechanism for Na⁺/K⁺-ATPase ion selectivity.

Razavi AM, Delemotte L, Berlin JR, Carnevale V, Voelz VA. Razavi AM, et al. Among authors: delemotte l. J Biol Chem. 2017 Jul 28;292(30):12412-12423. doi: 10.1074/jbc.M117.779090. Epub 2017 Jun 6. J Biol Chem. 2017. PMID: 28588025 Free PMC article.

4

Inference of Calmodulin's Ca²⁺-Dependent Free Energy Landscapes via Gaussian Mixture Model Validation.

Westerlund AM, Harpole TJ, Blau C, Delemotte L. Westerlund AM, et al. Among authors: delemotte l. J Chem Theory Comput. 2018 Jan 9;14(1):63-71. doi: 10.1021/acs.jctc.7b00346. Epub 2017 Dec 6. J Chem Theory Comput. 2018. PMID: 29144736

5

Permeating disciplines: Overcoming barriers between molecular simulations and classical structure-function approaches in biological ion transport.

Howard RJ, Carnevale V, Delemotte L, Hellmich UA, Rothberg BS. Howard RJ, et al. Among authors: delemotte l. Biochim Biophys Acta Biomembr. 2018 Apr;1860(4):927-942. doi: 10.1016/j.bbamem.2017.12.013. Epub 2017 Dec 16. Biochim Biophys Acta Biomembr. 2018. PMID: 29258839 Free PMC article. Review.

6

Exploring the Viral Channel Kcv_PBCV-1 Function via Computation.

Andersson AEV, Kasimova MA, Delemotte L. Andersson AEV, et al. Among authors: delemotte l. J Membr Biol. 2018 Jun;251(3):419-430. doi: 10.1007/s00232-018-0022-2. Epub 2018 Feb 23. J Membr Biol. 2018. PMID: 29476260 Free PMC article.

7

Gating interaction maps reveal a noncanonical electromechanical coupling mode in the Shaker K⁺ channel.

Fernández-Mariño AI, Harpole TJ, Oelstrom K, Delemotte L, Chanda B. Fernández-Mariño AI, et al. Among authors: delemotte l. Nat Struct Mol Biol. 2018 Apr;25(4):320-326. doi: 10.1038/s41594-018-0047-3. Epub 2018 Mar 26. Nat Struct Mol Biol. 2018. PMID: 29581567 Free PMC article.

8

Effect of Ca2+ on the promiscuous target-protein binding of calmodulin.

Westerlund AM, Delemotte L. Westerlund AM, et al. Among authors: delemotte l. PLoS Comput Biol. 2018 Apr 3;14(4):e1006072. doi: 10.1371/journal.pcbi.1006072. eCollection 2018 Apr. PLoS Comput Biol. 2018. PMID: 29614072 Free PMC article.

9

Determining the molecular basis of voltage sensitivity in membrane proteins.

Kasimova MA, Lindahl E, Delemotte L. Kasimova MA, et al. Among authors: delemotte l. J Gen Physiol. 2018 Oct 1;150(10):1444-1458. doi: 10.1085/jgp.201812086. Epub 2018 Aug 27. J Gen Physiol. 2018. PMID: 30150239 Free PMC article.

10

InfleCS: Clustering Free Energy Landscapes with Gaussian Mixtures.

Westerlund AM, Delemotte L. Westerlund AM, et al. Among authors: delemotte l. J Chem Theory Comput. 2019 Dec 10;15(12):6752-6759. doi: 10.1021/acs.jctc.9b00454. Epub 2019 Nov 7. J Chem Theory Comput. 2019. PMID: 31647864 Free article.

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