Delemotte L

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Family name Delemotte
Given name Lucie
Initials L
ORCID

ORCID 0000-0002-0828-3899
Affiliations

77 publications

DOI Crossref
Lipid-facilitated opening of the ADAM10 sheddase revealed by enhanced sampling simulations
Schahl A, Haloi N, Carroni M, ..., Delemotte L, Howard RJ
- - (-) - [2025-08-22; online 2025-08-22]
DOI Crossref
Computational design of constitutively active mutants of Dopamine D2 receptor inspired by ligand-independent activation mechanisms
Chen Y, Saarinen M, Naraine A, ..., Svenningsson P, Delemotte L
- - (-) - [2025-04-03; online 2025-04-03]
DOI Crossref
Revealing molecular determinants of ligand efficacy and affinity at the D 2 dopamine receptor through molecular dynamics simulations
Chen Y, Kahlous NA, Saarinen M, ..., Delemotte L, Carlsson J
- - (-) - [2025-04-03; online 2025-04-03]
PubMed DOI Crossref
The need to implement FAIR principles in biomolecular simulations.
Amaro RE, Åqvist J, Bahar I, ..., Zacharias M, Orozco M
Nat. Methods 22 (4) 641-645 [2025-04-00; online 2025-04-03]
PubMed DOI Crossref
A propofol binding site in the voltage sensor domain mediates inhibition of HCN1 channel activity.
Burtscher V, Wang L, Cowgill J, ..., Evers AS, Chanda B
Sci Adv 11 (1) eadr7427 [2025-01-03; online 2025-01-03]
PubMed DOI Crossref
An intracellular hydrophobic nexus critical for hERG1 channel slow deactivation.
Stevens-Sostre WA, Flores-Aldama L, Bustos D, ..., Delemotte L, Robertson GA
Biophys. J. 123 (14) 2024-2037 [2024-07-16; online 2024-01-12]
Lucie Delemotte SciLifeLab Fellow
DOI Crossref
MDverse: Shedding Light on the Dark Matter of Molecular Dynamics Simulations
Tiemann JKS, Szczuka M, Bouarroudj L, ..., Chavent M, Poulain P
- - (-) - [2024-07-01; online 2024-07-01]
DOI Crossref
Author response: MDverse: Shedding Light on the Dark Matter of Molecular Dynamics Simulations
Tiemann JKS, Szczuka M, Bouarroudj L, ..., Chavent M, Poulain P
- - (-) - [2024-07-01; online 2024-07-01]
PubMed DOI Crossref
The full spectrum of SLC22 OCT1 mutations illuminates the bridge between drug transporter biophysics and pharmacogenomics.
Yee SW, Macdonald CB, Mitrovic D, ..., Giacomini KM, Coyote-Maestas W
Mol. Cell 84 (10) 1932-1947.e10 [2024-05-16; online 2024-05-03]
Lucie Delemotte SciLifeLab Fellow
PubMed DOI Crossref
MDverse: Shedding Light on the Dark Matter of Molecular Dynamics Simulations.
Tiemann JKS, Szczuka M, Bouarroudj L, ..., Chavent M, Poulain P
bioRxiv - (-) - [2024-05-03; online 2024-05-03]
PubMed DOI Crossref
A structurally precise mechanism links an epilepsy-associated KCNC2 potassium channel mutation to interneuron dysfunction.
Clatot J, Currin CB, Liang Q, ..., Covarrubias M, Goldberg EM
Proc. Natl. Acad. Sci. U.S.A. 121 (3) e2307776121 [2024-01-16; online 2024-01-09]
Lucie Delemotte SciLifeLab Fellow
PubMed DOI Crossref
Subtype-specific modulation of human KV 7 channels by the anticonvulsant cannabidiol through a lipid-exposed pore-domain site.
Pökl M, Sridhar A, Frampton DJA, ..., Delemotte L, Liin SI
Br J Pharmacol 180 (23) 2956-2972 [2023-12-00; online 2023-07-27]
Lucie Delemotte SciLifeLab Fellow
PubMed DOI Crossref
Coevolution-Driven Method for Efficiently Simulating Conformational Changes in Proteins Reveals Molecular Details of Ligand Effects in the β2AR Receptor.
Mitrovic D, Chen Y, Marciniak A, Delemotte L
J Phys Chem B 127 (46) 9891-9904 [2023-11-23; online 2023-11-10]
Lucie Delemotte SciLifeLab Fellow
DOI Crossref
MDverse: Shedding Light on the Dark Matter of Molecular Dynamics Simulations
Tiemann JKS, Szczuka M, Bouarroudj L, ..., Chavent M, Poulain P
- - (-) - [2023-09-20; online 2023-09-20]
DOI Crossref
PI-(3,5)P2-mediated oligomerization of the endosomal sodium/proton exchanger NHE9
Kokane S, Meier PF, Gulati A, ..., Fuster D, Drew D
- - (-) - [2023-09-10; online 2023-09-10]
DOI Crossref
Coevolution-driven method for efficiently simulating conformational changes in proteins reveals molecular details of ligand effects in the β2AR receptor
Mitrovic D, Chen Y, Marciniak A, Delemotte L
- - (-) - [2023-07-21; online 2023-07-21]
PubMed DOI Crossref
Reconstructing the transport cycle in the sugar porter superfamily using coevolution-powered machine learning.
Mitrovic D, McComas SE, Alleva C, ..., Drew D, Delemotte L
Elife 12 (-) - [2023-07-05; online 2023-07-05]
PubMed DOI Crossref
Determinants of sugar-induced influx in the mammalian fructose transporter GLUT5.
McComas SE, Reichenbach T, Mitrovic D, ..., Delemotte L, Drew D
Elife 12 (-) - [2023-07-05; online 2023-07-05]
DOI Crossref
Author Response: Free energy landscapes of KcsA inactivation
Pérez-Conesa S, Delemotte L
- - (-) - [2023-07-04; online 2023-07-04]
DOI Crossref
Free energy landscapes of KcsA inactivation
Pérez-Conesa S, Delemotte L
- - (-) - [2023-07-04; online 2023-07-04]
DOI Crossref
Free energy landscapes of KcsA inactivation
Pérez-Conesa S, Delemotte L
- - (-) - [2023-07-04; online 2023-07-04]
PubMed DOI Crossref
Modulation of Pore Opening of Eukaryotic Sodium Channels by π-Helices in S6.
Choudhury K, Delemotte L
J Phys Chem Lett 14 (25) 5876-5881 [2023-06-29; online 2023-06-21]
Lucie Delemotte SciLifeLab Fellow
PubMed DOI Crossref
Interplay between VSD, pore, and membrane lipids in electromechanical coupling in HCN channels.
Elbahnsi A, Cowgill J, Burtscher V, ..., Chanda B, Delemotte L
Elife 12 (-) - [2023-06-21; online 2023-06-21]
DOI Crossref
Author response: Interplay between VSD, pore, and membrane lipids in electromechanical coupling in HCN channels
Elbahnsi A, Cowgill J, Burtscher V, ..., Chanda B, Delemotte L
- - (-) - [2023-05-17; online 2023-05-17]
DOI Crossref
Author response: Determinants of sugar-induced influx in the mammalian fructose transporter GLUT5
McComas SE, Reichenbach T, Mitrovic D, ..., Delemotte L, Drew D
- - (-) - [2023-05-16; online 2023-05-16]
DOI Crossref
Author response: Reconstructing the transport cycle in the sugar porter superfamily using coevolution-powered machine learning
Mitrovic D, McComas SE, Alleva C, ..., Drew D, Delemotte L
- - (-) - [2023-05-10; online 2023-05-10]
DOI Crossref
Free energy landscapes of KcsA inactivation
Pérez-Conesa S, Delemotte L
- - (-) - [2023-04-06; online 2023-04-06]
DOI Crossref
Modulation of Pore Opening of Eukaryotic Sodium Channels by π-helices in S6
Choudhury K, Delemotte L
- - (-) - [2023-03-25; online 2023-03-25]
DOI Crossref
An intracellular hydrophobic nexus is critical for slow deactivation in hERG channels
Stevens-Sostre WA, Flores-Aldama L, Bustos D, ..., Delemotte L, Robertson GA
- - (-) - [2023-03-05; online 2023-03-05]
PubMed DOI Crossref
An α-π transition in S6 shapes the conformational cycle of the bacterial sodium channel NavAb.
Choudhury K, Howard RJ, Delemotte L
J. Gen. Physiol. 155 (2) - [2023-02-06; online 2022-12-14]
Lucie Delemotte SciLifeLab Fellow
PubMed DOI Crossref
Probing effects of the SARS-CoV-2 E protein on membrane curvature and intracellular calcium.
Mehregan A, Pérez-Conesa S, Zhuang Y, ..., Ulens C, Delemotte L
Biochim Biophys Acta Biomembr 1864 (10) 183994 [2022-10-01; online 2022-06-18]
Lucie Delemotte SciLifeLab Fellow
PubMed DOI Crossref
Markov state modelling reveals heterogeneous drug-inhibition mechanism of Calmodulin.
Westerlund AM, Sridhar A, Dahl L, ..., Bodnar AY, Delemotte L
PLoS Comput Biol 18 (10) e1010583 [2022-10-00; online 2022-10-07]
Lucie Delemotte SciLifeLab Fellow
DOI Crossref
Reconstructing the transport cycle in the sugar porter superfamily using coevolution-powered machine learning
Mitrovic D, Comas SM, Alleva C, ..., Drew D, Delemotte L
- - (-) - [2022-09-26; online 2022-09-26]
PubMed DOI Crossref
Cryo-EM structure of the human Kv3.1 channel reveals gating control by the cytoplasmic T1 domain.
Chi G, Liang Q, Sridhar A, ..., Covarrubias M, Dürr KL
Nat Commun 13 (1) 4087 [2022-07-15; online 2022-07-15]
Lucie Delemotte SciLifeLab Fellow
DOI Crossref
An α-π transition in S6 shapes the conformational cycle of the bacterial sodium channel NavAb
Choudhury K, Howard RJ, Delemotte L
- - (-) - [2022-06-22; online 2022-06-22]
DOI Crossref
Determinants of sugar-induced influx in the mammalian fructose transporter GLUT5
McComas SE, Reichenbach T, Mitrovic D, ..., Delemotte L, Drew D
- - (-) - [2022-06-18; online 2022-06-18]
DOI Crossref
Markov State Modelling Reveals Heterogeneous Drug-Inhibition Mechanism of Calmodulin
Westerlund AM, Sridhar A, Dahl L, ..., Bodnar AY, Delemotte L
- - (-) - [2022-06-09; online 2022-06-09]
PubMed DOI Crossref
Subtype-specific responses of hKv7.4 and hKv7.5 channels to polyunsaturated fatty acids reveal an unconventional modulatory site and mechanism.
Frampton DJA, Choudhury K, Nikesjö J, Delemotte L, Liin SI
Elife 11 (-) - [2022-06-01; online 2022-06-01]
DOI Crossref
Interplay between VSD, pore and membrane lipids in electromechanical coupling in HCN channels
Elbahnsi A, Cowgill J, Burtscher V, ..., Chanda B, Delemotte L
- - (-) - [2022-05-20; online 2022-05-20]
DOI Crossref
Author response: Subtype-specific responses of hKv7.4 and hKv7.5 channels to polyunsaturated fatty acids reveal an unconventional modulatory site and mechanism
Frampton DJ, Choudhury K, Nikesjö J, Delemotte L, Liin SI
- - (-) - [2022-05-06; online 2022-05-06]
PubMed DOI Crossref
Identification of electroporation sites in the complex lipid organization of the plasma membrane.
Rems L, Tang X, Zhao F, ..., Testa I, Delemotte L
Elife 11 (-) - [2022-02-23; online 2022-02-23]
DOI Crossref
Author response: Identification of electroporation sites in the complex lipid organization of the plasma membrane
Rems L, Tang X, Zhao F, ..., Testa I, Delemotte L
- - (-) - [2022-02-03; online 2022-02-03]
PubMed DOI Crossref
An open state of a voltage-gated sodium channel involving a π-helix and conserved pore-facing asparagine.
Choudhury K, Kasimova MA, McComas S, Howard RJ, Delemotte L
Biophys. J. 121 (1) 11-22 [2022-01-04; online 2021-12-08]
Lucie Delemotte SciLifeLab Fellow
DOI Crossref
Enhanced Sampling Methods for Molecular Dynamics Simulations [Article v1.0]
Hénin J, Lelièvre T, Shirts MR, Valsson O, Delemotte L
LiveCoMS 4 (1) - [2022-00-00; online 2022-00-00]
Lucie Delemotte SciLifeLab Fellow
PubMed DOI Crossref
Allosteric Effect of Nanobody Binding on Ligand-Specific Active States of the β2 Adrenergic Receptor.
Chen Y, Fleetwood O, Pérez-Conesa S, Delemotte L
J Chem Inf Model - (-) - [2021-11-15; online 2021-11-15]
Lucie Delemotte SciLifeLab Fellow
DOI Crossref
Identification of electroporation sites in the complex lipid organization of the plasma membrane
Rems L, Tang X, Zhao F, ..., Testa I, Delemotte L
- - (-) - [2021-10-16; online 2021-10-16]
PubMed DOI Crossref
Functional cross-talk between phosphorylation and disease-causing mutations in the cardiac sodium channel Nav1.5.
Galleano I, Harms H, Choudhury K, ..., Delemotte L, Pless SA
Proc. Natl. Acad. Sci. U.S.A. 118 (33) - [2021-08-17; online 2021-08-11]
Lucie Delemotte SciLifeLab Fellow
DOI Crossref
An open state of a voltage-gated sodium channel involving a π-helix and conserved pore-facing Asparagine
Choudhury K, Kasimova MA, McComas S, Howard RJ, Delemotte L
- - (-) - [2021-07-28; online 2021-07-28]
DOI Crossref
Allosteric effect of nanobody binding on ligand-specific active states of the β2-Adrenergic Receptor
Chen Y, Fleetwood O, Pérez-Conesa S, Delemotte L
- - (-) - [2021-07-11; online 2021-07-11]
PubMed DOI Crossref
Informing NMR experiments with molecular dynamics simulations to characterize the dominant activated state of the KcsA ion channel.
Pérez-Conesa S, Keeler EG, Zhang D, Delemotte L, McDermott AE
J Chem Phys 154 (16) 165102 [2021-04-28; online 2021-05-05]
Lucie Delemotte SciLifeLab Fellow
PubMed DOI Crossref
Identification of ligand-specific G protein-coupled receptor states and prediction of downstream efficacy via data-driven modeling.
Fleetwood O, Carlsson J, Delemotte L
Elife 10 (-) - [2021-01-28; online 2021-01-28]
DOI Crossref
Author response: Identification of ligand-specific G protein-coupled receptor states and prediction of downstream efficacy via data-driven modeling
Fleetwood O, Carlsson J, Delemotte L
- - (-) - [2020-12-23; online 2020-12-23]
DOI Crossref
Informing NMR experiments with molecular dynamics simulations to characterize the dominant activated state of the KcsA ion channel
Pérez-Conesa S, Keeler EG, Zhang D, Delemotte L, McDermott AE
- - (-) - [2020-12-15; online 2020-12-15]
DOI Crossref
Functional crosstalk between phosphorylation and disease-causing mutations in the cardiac sodium channel Na v 1.5
Galleano I, Harms H, Choudhury K, ..., Delemotte L, Pless SA
- - (-) - [2020-12-11; online 2020-12-11]
PubMed DOI Crossref
Calmodulin acts as a state-dependent switch to control a cardiac potassium channel opening.
Kang PW, Westerlund AM, Shi J, ..., Delemotte L, Cui J
Sci Adv 6 (50) - [2020-12-00; online 2020-12-11]
Lucie Delemotte SciLifeLab Fellow
PubMed DOI Crossref
Network analysis reveals how lipids and other cofactors influence membrane protein allostery.
Westerlund AM, Fleetwood O, Pérez-Conesa S, Delemotte L
J Chem Phys 153 (14) 141103 [2020-10-14; online 2020-10-23]
Lucie Delemotte SciLifeLab Fellow
PubMed DOI Crossref
Pulsed Electric Fields Can Create Pores in the Voltage Sensors of Voltage-Gated Ion Channels.
Rems L, Kasimova MA, Testa I, Delemotte L
Biophys. J. 119 (1) 190-205 [2020-07-07; online 2020-06-08]
Ilaria Testa Lucie Delemotte SciLifeLab Fellow
DOI Crossref
Identification of ligand-specific G-protein coupled receptor states and prediction of downstream efficacy via data-driven modeling
Fleetwood O, Carlsson J, Delemotte L
- - (-) - [2020-07-06; online 2020-07-06]
DOI Crossref
Network analysis reveals how lipids and other cofactors influence membrane protein allostery
Westerlund AM, Fleetwood O, Perez-Conesa S, Delemotte L
- - (-) - [2020-07-06; online 2020-07-06]
DOI Crossref
Calmodulin acts as a state-dependent switch to control a cardiac potassium channel opening
Kang PW, Westerlund AM, Shi J, ..., Delemotte L, Cui J
- - (-) - [2020-07-04; online 2020-07-04]
DOI Crossref
Resin-acid derivatives bind to multiple sites on the voltage-sensor domain of the Saker channel
Silverå Ejneby M, Gromova A, Ottosson NE, ..., Elinder F, Delemotte L
- - (-) - [2020-06-12; online 2020-06-12]
PubMed DOI Crossref
Energy Landscapes Reveal Agonist Control of G Protein-Coupled Receptor Activation via Microswitches.
Fleetwood O, Matricon P, Carlsson J, Delemotte L
Biochemistry 59 (7) 880-891 [2020-02-25; online 2020-02-07]
Jens Carlsson Lucie Delemotte SciLifeLab Fellow
PubMed DOI Crossref
Molecular Insights from Conformational Ensembles via Machine Learning.
Fleetwood O, Kasimova MA, Westerlund AM, Delemotte L
Biophys. J. 118 (3) 765-780 [2020-02-04; online 2019-12-21]
Lucie Delemotte SciLifeLab Fellow
PubMed DOI Crossref
InfleCS: Clustering Free Energy Landscapes with Gaussian Mixtures.
Westerlund AM, Delemotte L
J Chem Theory Comput 15 (12) 6752-6759 [2019-12-10; online 2019-11-07]
Lucie Delemotte SciLifeLab Fellow
PubMed DOI Crossref
Helix breaking transition in the S4 of HCN channel is critical for hyperpolarization-dependent gating.
Kasimova MA, Tewari D, Cowgill JB, ..., Delemotte L, Chanda B
Elife 8 (-) - [2019-11-27; online 2019-11-27]
DOI Crossref
Author response: Helix breaking transition in the S4 of HCN channel is critical for hyperpolarization-dependent gating
Kasimova MA, Tewari D, Cowgill JB, ..., Delemotte L, Chanda B
- - (-) - [2019-11-19; online 2019-11-19]
PubMed DOI Crossref
Sharing Data from Molecular Simulations.
Abraham M, Apostolov R, Barnoud J, ..., Woods C, Zhmurov A
J Chem Inf Model 59 (10) 4093-4099 [2019-10-28; online 2019-10-11]
Lucie Delemotte SciLifeLab Fellow
DOI Crossref
Molecular insights from conformational ensembles via machine learning
Fleetwood O, Kasimova MA, Westerlund AM, Delemotte L
- - (-) - [2019-07-07; online 2019-07-07]
DOI Crossref
Energy landscapes reveal agonist control of GPCR activation via microswitches
Fleetwood O, Matricon P, Carlsson J, Delemotte L
- - (-) - [2019-05-04; online 2019-05-04]
PubMed DOI Crossref
Opening leads to closing: Allosteric crosstalk between the activation and inactivation gates in KcsA.
Delemotte L
J. Gen. Physiol. 150 (10) 1356-1359 [2018-10-01; online 2018-08-24]
Lucie Delemotte SciLifeLab Fellow
PubMed DOI Crossref
Determining the molecular basis of voltage sensitivity in membrane proteins.
Kasimova MA, Lindahl E, Delemotte L
J. Gen. Physiol. 150 (10) 1444-1458 [2018-10-01; online 2018-08-27]
Lucie Delemotte SciLifeLab Fellow
PubMed DOI Crossref
Exploring the Viral Channel KcvPBCV-1 Function via Computation.
Andersson AEV, Kasimova MA, Delemotte L
J. Membr. Biol. 251 (3) 419-430 [2018-06-00; online 2018-02-23]
Affiliated researcher Lucie Delemotte SciLifeLab Fellow
DOI Crossref
Molecular basis for voltage sensitivity in membrane proteins
Kasimova MA, Lindahl E, Delemotte L
- - (-) - [2018-04-05; online 2018-04-05]
PubMed DOI Crossref
Effect of Ca2+ on the promiscuous target-protein binding of calmodulin.
Westerlund AM, Delemotte L
PLoS Comput Biol 14 (4) e1006072 [2018-04-00; online 2018-04-03]
Affiliated researcher Lucie Delemotte SciLifeLab Fellow
DOI Crossref
Effect of Ca 2+ on the promiscuous target-protein binding mechanism of calmodulin
Westerlund AM, Delemotte L
- - (-) - [2018-03-07; online 2018-03-07]
PubMed DOI Crossref
Inference of Calmodulin's Ca2+-Dependent Free Energy Landscapes via Gaussian Mixture Model Validation.
Westerlund AM, Harpole TJ, Blau C, Delemotte L
J Chem Theory Comput 14 (1) 63-71 [2018-01-09; online 2017-12-06]
Affiliated researcher Lucie Delemotte SciLifeLab Fellow
PubMed DOI Crossref
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
J Biol Chem 292 (30) 12412-12423 [2017-07-28; online 2017-06-06]
SciLifeLab Data Centre
Publications 9.5.1