Lucie Delemotte

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SciLifeLab Fellow since 2016.

Primary: Shown in the list of current labels.

Year 2025

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]
Erdinc Sezgin Lucie Delemotte SciLifeLab Fellow
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]
Jens Carlsson Lucie Delemotte SciLifeLab Fellow
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]
Jens Carlsson Lucie Delemotte SciLifeLab Fellow
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]
Lucie Delemotte SciLifeLab Fellow
PubMed DOI Crossref
PIP2-mediated oligomerization of the endosomal sodium/proton exchanger NHE9.
Kokane S, Gulati A, Meier PF, ..., Fuster D, Drew D
Nat Commun 16 (1) 3055 [2025-03-28; online 2025-03-28]
Lucie Delemotte SciLifeLab Fellow
PubMed DOI Crossref
Molecular basis of proton sensing by G protein-coupled receptors.
Howard MK, Hoppe N, Huang XP, ..., Coyote-Maestas W, Manglik A
Cell 188 (3) 671-687.e20 [2025-02-06; online 2025-01-02]
Lucie Delemotte SciLifeLab Fellow
DOI Crossref
BPS2025 - Cholesterol has a unique binding fingerprint in Kv7.5
Pan R, Kusay AS, Frampton DJA, Delemotte L, Liin SI
Biophysical Journal 124 (3) 123a [2025-02-00; online 2025-02-00]
Lucie Delemotte SciLifeLab Fellow
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]
Lucie Delemotte SciLifeLab Fellow

Year 2024

PubMed DOI Crossref
MDverse, shedding light on the dark matter of molecular dynamics simulations.
Tiemann JKS, Szczuka M, Bouarroudj L, ..., Chavent M, Poulain P
Elife 12 (-) - [2024-08-30; online 2024-08-30]
Lucie Delemotte SciLifeLab Fellow
DOI Crossref
MDverse, shedding light on the dark matter of molecular dynamics simulations
Tiemann JK, Szczuka M, Bouarroudj L, ..., Chavent M, Poulain P
Elife 12 (-) - [2024-08-30; online 2024-08-30]
Lucie Delemotte SciLifeLab Fellow
DOI Crossref
Author response: MDverse, shedding light on the dark matter of molecular dynamics simulations
Tiemann JK, Szczuka M, Bouarroudj L, ..., Chavent M, Poulain P
- - (-) - [2024-08-30; online 2024-08-30]
Lucie Delemotte SciLifeLab Fellow
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]
Lucie Delemotte SciLifeLab Fellow
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]
Lucie Delemotte SciLifeLab Fellow
DOI Crossref
Structural diversity of Arc oligomers within the excitatory synapse
Damenti M, Coceano G, Mendes Silva M, ..., Jungmann R, Testa I
- - (-) - [2024-06-06; online 2024-06-06]
Erdinc Sezgin Ilaria Testa Lucie Delemotte SciLifeLab Fellow
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]
Lucie Delemotte SciLifeLab Fellow
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

Year 2023

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]
Lucie Delemotte SciLifeLab Fellow
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]
Lucie Delemotte SciLifeLab Fellow
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]
Lucie Delemotte SciLifeLab Fellow
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]
Lucie Delemotte SciLifeLab Fellow
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]
Lucie Delemotte SciLifeLab Fellow
DOI Crossref
Free energy landscapes of KcsA inactivation
Pérez-Conesa S, Delemotte L
- - (-) - [2023-07-04; online 2023-07-04]
Lucie Delemotte SciLifeLab Fellow
DOI Crossref
Free energy landscapes of KcsA inactivation
Pérez-Conesa S, Delemotte L
- - (-) - [2023-07-04; online 2023-07-04]
Lucie Delemotte SciLifeLab Fellow
DOI Crossref
Author Response: Free energy landscapes of KcsA inactivation
Pérez-Conesa S, Delemotte L
- - (-) - [2023-07-04; online 2023-07-04]
Lucie Delemotte SciLifeLab Fellow
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]
Lucie Delemotte SciLifeLab Fellow
PubMed DOI Crossref
The full spectrum of OCT1 (SLC22A1) mutations bridges transporter biophysics to drug pharmacogenomics.
Yee SW, Macdonald C, Mitrovic D, ..., Giacomini KM, Coyote-Maestas W
bioRxiv - (-) - [2023-06-07; online 2023-06-07]
Lucie Delemotte SciLifeLab Fellow
PubMed DOI Crossref
Design of Drug Efficacy Guided by Free Energy Simulations of the β2 -Adrenoceptor.
Panel N, Vo DD, Kahlous NA, ..., Gmeiner P, Carlsson J
Angew. Chem. Int. Ed. Engl. 62 (22) e202218959 [2023-05-22; online 2023-04-20]
Andreas Luttens DDLS Fellow Jens Carlsson Lucie Delemotte SciLifeLab Fellow
DOI Crossref
Design of Drug Efficacy Guided by Free Energy Simulations of the β 2 ‐Adrenoceptor
Panel N, Vo DD, Kahlous NA, ..., Gmeiner P, Carlsson J
Angewandte Chemie 135 (22) - [2023-05-22; online 2023-04-20]
Andreas Luttens DDLS Fellow Jens Carlsson Lucie Delemotte SciLifeLab Fellow
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]
Lucie Delemotte SciLifeLab Fellow
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]
Lucie Delemotte SciLifeLab Fellow
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]
Lucie Delemotte SciLifeLab Fellow
DOI Crossref
Free energy landscapes of KcsA inactivation
Pérez-Conesa S, Delemotte L
- - (-) - [2023-04-06; online 2023-04-06]
Lucie Delemotte SciLifeLab Fellow
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]
Lucie Delemotte SciLifeLab Fellow
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]
Lucie Delemotte SciLifeLab Fellow
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
DOI Crossref
PIP2 binding at the voltage sensor domain facilitates KCNQ1 VSD activation and gating
Pipatpolkai T, Mitrovic D, Cui J, Delemotte L
Biophysical Journal 122 (3) 29a [2023-02-00; online 2023-02-00]
Lucie Delemotte SciLifeLab Fellow

Year 2022

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) 1583 [2022-12-14; 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]
Lucie Delemotte SciLifeLab Fellow
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]
Lucie Delemotte SciLifeLab Fellow
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]
Lucie Delemotte SciLifeLab Fellow
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]
Lucie Delemotte SciLifeLab Fellow
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]
Lucie Delemotte SciLifeLab Fellow
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]
Lucie Delemotte SciLifeLab Fellow
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]
Lucie Delemotte SciLifeLab Fellow
PubMed DOI Crossref
Uniting diversity to create a more inclusive academic environment.
Delemotte L, Garcia SL, Rodríguez-Gijón A, Sezgin E, Vihervaara A
J. Cell. Sci. 135 (7) - [2022-04-01; online 2022-04-12]
Anniina Vihervaara Erdinc Sezgin Lucie Delemotte Sarahi Garcia SciLifeLab Fellow
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]
Ilaria Testa Lucie Delemotte SciLifeLab Fellow
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]
Ilaria Testa Lucie Delemotte SciLifeLab Fellow
DOI Crossref
Molecular modeling investigation of proton coupling in XylE
Alleva C, Drew D, Delemotte L
Biophysical Journal 121 (3) 468a [2022-02-00; online 2022-02-00]
Lucie Delemotte SciLifeLab Fellow
DOI Crossref
Details of G-protein coupled receptor activation via data-driven molecular modeling
Delemotte L, Fleetwood O, Chen Y, Pérez Conesa S
Biophysical Journal 121 (3) 285a [2022-02-00; online 2022-02-00]
Lucie Delemotte SciLifeLab Fellow
PubMed DOI Crossref
TRP channels: branching out into the fungal kingdom.
Hellmich UA, Delemotte L
Structure 30 (1) 2-4 [2022-01-06; online 2022-01-08]
Lucie Delemotte SciLifeLab Fellow
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

Year 2021

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 61 (12) 6024-6037 [2021-12-27; 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]
Ilaria Testa Lucie Delemotte SciLifeLab Fellow
PubMed DOI Crossref
Structure and Sequence-based Computational Approaches to Allosteric Signal Transduction: Application to Electromechanical Coupling in Voltage-gated Ion Channels.
Elbahnsi A, Delemotte L
J. Mol. Biol. 433 (17) 167095 [2021-08-20; online 2021-06-06]
Lucie Delemotte SciLifeLab Fellow
PubMed DOI Crossref
Ion Channels: Intersection of Structure, Function, and Pharmacology.
Moiseenkova-Bell V, Delemotte L, Minor DL
J. Mol. Biol. 433 (17) 167102 [2021-08-20; online 2021-06-11]
Lucie Delemotte SciLifeLab Fellow
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]
Lucie Delemotte SciLifeLab Fellow
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]
Lucie Delemotte SciLifeLab Fellow
PubMed DOI Crossref
Molecular Dynamics Simulations of Ion Channels.
Carnevale V, Delemotte L, Howard RJ
Trends Biochem. Sci. 46 (7) 621-622 [2021-07-00; online 2021-04-30]
Lucie Delemotte SciLifeLab Fellow
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
- - (-) - [2021-05-28; online 2021-05-28]
Lucie Delemotte SciLifeLab Fellow
PubMed DOI Crossref
Cannabidiol inhibits the skeletal muscle Nav1.4 by blocking its pore and by altering membrane elasticity.
Ghovanloo MR, Choudhury K, Bandaru TS, ..., Goodchild SJ, Ruben PC
J. Gen. Physiol. 153 (5) - [2021-05-03; online 2021-04-10]
Lucie Delemotte SciLifeLab Fellow
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
Resin-acid derivatives bind to multiple sites on the voltage-sensor domain of the Shaker potassium channel.
Silverå Ejneby M, Gromova A, Ottosson NE, ..., Elinder F, Delemotte L
J. Gen. Physiol. 153 (4) - [2021-04-05; online 2021-03-09]
Lucie Delemotte SciLifeLab Fellow
DOI Crossref
Interplay of Nav1.5 Disease-Causing Mutations and Phosphorylation Revealed by Protein Semi-Synthesis and Molecular Dynamics Simulations
Galleano I, Harms H, Choudhury K, ..., Delemotte L, Pless SA
Biophysical Journal 120 (3) 288a [2021-02-00; online 2021-02-00]
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]
Jens Carlsson Lucie Delemotte SciLifeLab Fellow

Year 2020

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]
Jens Carlsson Lucie Delemotte SciLifeLab Fellow
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]
Lucie Delemotte SciLifeLab Fellow
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]
Lucie Delemotte SciLifeLab Fellow
DOI Crossref
Bridging the Gap Between Atomistic Molecular Dynamics Simulations and Wet-lab Experimental Techniques: Applications to Membrane Proteins
Delemotte L
- - (-) 247-286 [2020-12-10; online 2020-12-10]
Lucie Delemotte SciLifeLab Fellow
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
Tracking the motion of the KV1.2 voltage sensor reveals the molecular perturbations caused by a de novo mutation in a case of epilepsy.
Pantazis A, Kaneko M, Angelini M, ..., Saitta SC, Olcese R
J. Physiol. (Lond.) 598 (22) 5245-5269 [2020-11-00; online 2020-09-21]
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
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]
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]
Jens Carlsson Lucie Delemotte SciLifeLab Fellow
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]
Lucie Delemotte SciLifeLab Fellow
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]
Lucie Delemotte SciLifeLab Fellow
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
Biophysical Characterization of Epigallocatechin-3-Gallate Effect on the Cardiac Sodium Channel Nav1.5.
Amarouch MY, Kurt H, Delemotte L, Abriel H
Molecules 25 (4) 902 [2020-02-18; online 2020-02-18]
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
The molecular basis for sugar import in malaria parasites.
Qureshi AA, Suades A, Matsuoka R, ..., Delemotte L, Drew D
Nature 578 (7794) 321-325 [2020-02-00; online 2020-01-29]
Lucie Delemotte SciLifeLab Fellow
DOI Crossref
Calmodulin Functionally Couples the KCNQ1 Channel Voltage-Sensing and Pore Domains
Kang PW, Westerlund AM, Shi J, ..., Delemotte L, Cui J
Biophysical Journal 118 (3) 332a-333a [2020-02-00; online 2020-02-00]
Lucie Delemotte SciLifeLab Fellow

Year 2019

DOI Crossref
Biophysical characterization of Epigallocatechin-3-Gallate effect on the cardiac sodium channel Nav1.5
AMAROUCH MY, Kurt MH, Delemotte L, Abriel H
- - (-) - [2019-12-24; online 2019-12-24]
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]
Lucie Delemotte SciLifeLab Fellow
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]
Lucie Delemotte SciLifeLab Fellow
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
Sharing Data from Molecular Simulations
Abraham MJ, Apostolov R, Barnoud J, ..., Woods C, Zhmurov A
- - (-) - [2019-09-09; online 2019-09-09]
Lucie Delemotte SciLifeLab Fellow
DOI Crossref
Sharing Data from Molecular Simulations
Abraham MJ, Apostolov R, Barnoud J, ..., Woods C, Zhmurov A
- - (-) - [2019-09-09; online 2019-09-09]
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]
Lucie Delemotte SciLifeLab Fellow
PubMed DOI Crossref
Outlining the proton-conduction pathway in otopetrin channels.
Delemotte L
Nat. Struct. Mol. Biol. 26 (7) 528-530 [2019-07-00; online 2019-06-27]
Lucie Delemotte SciLifeLab Fellow
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]
Jens Carlsson Lucie Delemotte SciLifeLab Fellow
DOI Crossref
A De Novo Mutation Associated with Epilepsy Enhances KV1.2 Voltage Dependence, Suppressing Neuronal Excitability
Pantazis A, Kaneko M, Westerlund AM, ..., Saitta S, Olcese R
Biophysical Journal 116 (3) 247a [2019-02-00; online 2019-02-00]
Lucie Delemotte SciLifeLab Fellow
DOI Crossref
Helix Breaking Transition in the S4 of HCN Channel is Critical for Hyperpolarization-Dependent Gating
Kasimova MA, Tewari D, Cowgill J, ..., Delemotte L, Chanda B
SSRN Journal - (-) - [2019-00-00; online 2019-00-00]
Lucie Delemotte SciLifeLab Fellow

Year 2018

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]
Lucie Delemotte SciLifeLab Fellow
PubMed DOI Crossref
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
Biochimica et Biophysica Acta (BBA) - Biomembranes 1860 (4) 927-942 [2018-04-00; online 2017-12-16]
Affiliated researcher Lucie Delemotte SciLifeLab Fellow
PubMed DOI Crossref
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
Nat. Struct. Mol. Biol. 25 (4) 320-326 [2018-04-00; online 2018-03-26]
Affiliated researcher Lucie Delemotte SciLifeLab Fellow
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
PubMed DOI Crossref
Conformational landscapes of membrane proteins delineated by enhanced sampling molecular dynamics simulations.
Harpole TJ, Delemotte L
Biochimica et Biophysica Acta (BBA) - Biomembranes 1860 (4) 909-926 [2018-04-00; online 2017-11-04]
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]
Lucie Delemotte SciLifeLab Fellow
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

Year 2017

PubMed DOI Crossref
Studying Kv Channels Function using Computational Methods.
Deyawe A, Kasimova MA, Delemotte L, Loussouarn G, Tarek M
Methods in molecular biology (Clifton, N.J.) 1684 (-) 321-341 [2017-10-24; online 2017-10-24]
Lucie Delemotte SciLifeLab Fellow
PubMed DOI Crossref
Gating Pore Currents in Sodium Channels.
Groome JR, Moreau A, Delemotte L
Handb Exp Pharmacol 246 (-) 371-399 [2017-10-02; online 2017-10-02]
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]
Lucie Delemotte SciLifeLab Fellow
PubMed DOI Crossref
Does Proton Conduction in the Voltage-Gated H+ Channel hHv1 Involve Grotthuss-Like Hopping via Acidic Residues?
van Keulen SC, Gianti E, Carnevale V, ..., Rothlisberger U, Delemotte L
J Phys Chem B 121 (15) 3340-3351 [2017-04-20; online 2016-11-18]
Affiliated researcher Lucie Delemotte SciLifeLab Fellow
DOI Crossref
Free energy calculations suggest a mechanism for Na+/K+-ATPase ion selectivity
Razavi AM, Delemotte L, Berlin JR, Carnevale V, Voelz VA
- - (-) - [2017-02-07; online 2017-02-07]
Lucie Delemotte SciLifeLab Fellow
DOI Crossref
Does Proton Conduction in the Voltage-Gated Proton Channel hH V 1 Involve Grotthus Hopping via Acidic Residues?
Delemotte L, van Keulen S, Roethlisberger U, ..., Carnevale V, Klein ML
Biophysical Journal 112 (3) 163a-164a [2017-02-00; online 2017-02-00]
Lucie Delemotte SciLifeLab Fellow

Year 2016

PubMed DOI Crossref
On the role of water density fluctuations in the inhibition of a proton channel.
Gianti E, Delemotte L, Klein ML, Carnevale V
Proc. Natl. Acad. Sci. U.S.A. 113 (52) E8359-E8368 [2016-12-27; online 2016-12-12]
Affiliated researcher Lucie Delemotte SciLifeLab Fellow
PubMed DOI Crossref
Understanding TRPV1 activation by ligands: Insights from the binding modes of capsaicin and resiniferatoxin.
Elokely K, Velisetty P, Delemotte L, ..., Rohacs T, Carnevale V
Proc. Natl. Acad. Sci. U.S.A. 113 (2) E137-E145 [2016-01-12; online 2015-12-30]
Lucie Delemotte SciLifeLab Fellow

Year 2015

PubMed DOI Crossref
Characterization of the honeybee AmNaV1 channel and tools to assess the toxicity of insecticides
Gosselin-Badaroudine P, Moreau A, Delemotte L, ..., Klein ML, Chahine M
Sci Rep 5 (1) - [2015-12-00; online 2015-07-23]
Lucie Delemotte SciLifeLab Fellow
PubMed DOI Crossref
Canine CNGA3 Gene Mutations Provide Novel Insights into Human Achromatopsia-Associated Channelopathies and Treatment
Tanaka N, Dutrow EV, Miyadera K, ..., Tanaka JC, Guziewicz KE
PLoS ONE 10 (9) e0138943 [2015-09-25; online 2015-09-25]
Lucie Delemotte SciLifeLab Fellow
PubMed DOI Crossref
Membrane Protein Structure, Function, and Dynamics: a Perspective from Experiments and Theory
Cournia Z, Allen TW, Andricioaei I, ..., Smith JC, Bondar AN
J Membrane Biol 248 (4) 611-640 [2015-08-00; online 2015-06-11]
Lucie Delemotte SciLifeLab Fellow
PubMed DOI Crossref
Comparative sequence analysis suggests a conserved gating mechanism for TRP channels
Palovcak E, Delemotte L, Klein ML, Carnevale V
J Gen Physiol 146 (1) 37-50 [2015-07-00; online 2015-06-15]
Lucie Delemotte SciLifeLab Fellow
PubMed DOI Crossref
Gating pore currents are defects in common with two Nav1.5 mutations in patients with mixed arrhythmias and dilated cardiomyopathy
Moreau A, Gosselin-Badaroudine P, Delemotte L, Klein ML, Chahine M
J Gen Physiol 145 (2) 93-106 [2015-02-00; online 2015-01-26]
Lucie Delemotte SciLifeLab Fellow
PubMed DOI Crossref
Free-energy landscape of ion-channel voltage-sensor–domain activation
Delemotte L, Kasimova MA, Klein ML, Tarek M, Carnevale V
Proceedings of the National Academy of Sciences 112 (1) 124-129 [2015-01-06; online 2014-12-22]
Lucie Delemotte SciLifeLab Fellow

Year 2014

DOI Crossref
The molecular mode of action of the active component of chili pepper
Elokely K, Palovcak E, Delemotte L, Carnevale V, Klein M
Planta Med 80 (10) - [2014-07-14; online 2014-07-14]
Lucie Delemotte SciLifeLab Fellow
PubMed DOI Crossref
Voltage-gated ion channel modulation by lipids: Insights from molecular dynamics simulations
Kasimova MA, Tarek M, Shaytan AK, Shaitan KV, Delemotte L
Biochimica et Biophysica Acta (BBA) - Biomembranes 1838 (5) 1322-1331 [2014-05-00; online 2014-05-00]
Lucie Delemotte SciLifeLab Fellow
DOI Crossref
Evidence of Conducting Hydrophobic Nanopores Across Membranes in Response to an Electric Field
Dehez F, Delemotte L, Kramar P, Miklavčič D, Tarek M
J. Phys. Chem. C 118 (13) 6752-6757 [2014-04-03; online 2014-03-19]
Lucie Delemotte SciLifeLab Fellow
PubMed DOI Crossref
A Cyclic Nucleotide-Gated Channel Mutation Associated with Canine Daylight Blindness Provides Insight into a Role for the S2 Segment Tri-Asp motif in Channel Biogenesis
Tanaka N, Delemotte L, Klein ML, Komáromy AM, Tanaka JC
PLoS ONE 9 (2) e88768 [2014-02-21; online 2014-02-21]
Lucie Delemotte SciLifeLab Fellow
PubMed DOI Crossref
Evolutionary imprint of activation: The design principles of VSDs
Palovcak E, Delemotte L, Klein ML, Carnevale V
J Gen Physiol 143 (2) 145-156 [2014-02-00; online 2014-01-27]
Lucie Delemotte SciLifeLab Fellow

Year 2013

PubMed DOI Crossref
Omega Currents in Voltage-Gated Ion Channels: What Can We Learn from Uncovering the Voltage-Sensing Mechanism Using MD Simulations?
Tarek M, Delemotte L
Acc. Chem. Res. 46 (12) 2755-2762 [2013-12-17; online 2013-05-22]
Lucie Delemotte SciLifeLab Fellow
PubMed DOI Crossref
Conduction in a Biological Sodium Selective Channel
Stock L, Delemotte L, Carnevale V, Treptow W, Klein ML
J. Phys. Chem. B 117 (14) 3782-3789 [2013-04-11; online 2013-03-27]
Lucie Delemotte SciLifeLab Fellow

Year 2012

PubMed DOI Crossref
Gating pore currents and the resting state of Nav1.4 voltage sensor domains
Gosselin-Badaroudine P, Delemotte L, Moreau A, Klein ML, Chahine M
Proceedings of the National Academy of Sciences 109 (47) 19250-19255 [2012-11-20; online 2012-11-07]
Lucie Delemotte SciLifeLab Fellow
PubMed DOI Crossref
Dual Effect of Phosphatidyl (4,5)-Bisphosphate PIP2on Shaker K+Channels
Abderemane-Ali F, Es-Salah-Lamoureux Z, Delemotte L, ..., Baró I, Loussouarn G
J. Biol. Chem. 287 (43) 36158-36167 [2012-10-19; online 2012-08-29]
Lucie Delemotte SciLifeLab Fellow
PubMed DOI Crossref
Molecular-Level Characterization of Lipid Membrane Electroporation using Linearly Rising Current
Kramar P, Delemotte L, Maček Lebar A, ..., Tarek M, Miklavčič D
J Membrane Biol 245 (10) 651-659 [2012-10-00; online 2012-08-11]
Lucie Delemotte SciLifeLab Fellow
PubMed DOI Crossref
Molecular Dynamics Simulations of Lipid Membrane Electroporation
Delemotte L, Tarek M
J Membrane Biol 245 (9) 531-543 [2012-09-00; online 2012-05-30]
Lucie Delemotte SciLifeLab Fellow
PubMed DOI Crossref
Transport of siRNA through Lipid Membranes Driven by Nanosecond Electric Pulses: An Experimental and Computational Study
Breton M, Delemotte L, Silve A, Mir LM, Tarek M
J. Am. Chem. Soc. 134 (34) 13938-13941 [2012-08-29; online 2012-08-16]
Lucie Delemotte SciLifeLab Fellow
PubMed DOI Crossref
Molecular Dynamics Simulations of Voltage-Gated Cation Channels: Insights on Voltage-Sensor Domain Function and Modulation
Delemotte L, Klein ML, Tarek M
Front. Pharmacol. 3 (-) - [2012-00-00; online 2012-00-00]
Lucie Delemotte SciLifeLab Fellow

Year 2011

PubMed DOI Crossref
Intermediate states of the Kv1.2 voltage sensor from atomistic molecular dynamics simulations
Delemotte L, Tarek M, Klein ML, Amaral C, Treptow W
Proceedings of the National Academy of Sciences 108 (15) 6109-6114 [2011-04-12; online 2011-03-28]
Lucie Delemotte SciLifeLab Fellow

Year 2010

PubMed DOI Crossref
Effect of Sensor Domain Mutations on the Properties of Voltage-Gated Ion Channels: Molecular Dynamics Studies of the Potassium Channel Kv1.2
Delemotte L, Treptow W, Klein ML, Tarek M
Biophysical Journal 99 (9) L72-L74 [2010-11-00; online 2010-11-00]
Lucie Delemotte SciLifeLab Fellow

Year 2008

PubMed DOI Crossref
Modeling membranes under a transmembrane potential.
Delemotte L, Dehez F, Treptow W, Tarek M
J. Phys. Chem. B 112 (18) 5547-5550 [2008-05-08; online 2008-04-16]
Lucie Delemotte SciLifeLab Fellow
SciLifeLab Data Centre
Publications 9.5.1