Exploring the Viral Channel KcvPBCV‑1 Function via Computation AEV Andersson, MA Kasimova, L Delemotte, J. Memb. Biol.. DOI:1007/s00232-018-0022-2


Permeating disciplines: Overcoming barriers between molecular simulations and classical structure-function approaches in biological ion transport RJ Howard, V Carnevale, L Delemotte, UA Hellmich, BS Rothberg, BBA Biomem. DOI: 10.1016/j.bbamem.2017.12.013

Inference of Calmodulin’s Ca2+-Dependent Free Energy Landscapes via Gaussian Mixture Model Validation AM Westerlund, TJ Harpole, C Blau and L Delemotte, J. Chem. Theor. Comp. DOI: 10.1021/acs.jctc.7b00346

Conformational landscapes of membrane proteins delineated by enhanced sampling molecular dynamics simulations TJ Harpole, L Delemotte, BBA Biomem. DOI:  10.1016/j.bbamem.2017.10.033

Gating Pore Currents in Sodium Channels JR Groome, A Moreau and L Delemotte  In: . Handbook of Experimental Pharmacology. Springer, Berlin, Heidelberg. DOI: 10.1007/164_2017_54

Molecular simulations and free-energy calculations suggest conformation-dependent anion binding to a cytoplasmic site as a mechanism for Na+/K+-ATPase ion selectivity AM RazaviL DelemotteJR Berlin, V Carnevale and VA Voelz, J. Biol. Chem. DOI: 10.1074/jbc.M117.779090


On the role of water density fluctuations in the inhibition of a proton channel E GiantiL Delemotte, ML Klein and V Carnevale, Proceedings of the National Academy of Sciences, DOI: 10.1073/pnas.1609964114

Does proton conduction in the voltage-gated H+ channel hHv1 involve grotthuss-like hopping via acidic residues? S C van Keulen, E Gianti, V Carnevale, ML Klein, U Rothlisberger and L Delemotte, J. Phys. Chem. B, DOI: 10.1021/acs.jpcb.6b08339

Understanding TRPV1 activation by ligands: Insights from the binding modes of capsaicin and resiniferatoxin K Elokely, P Velisetty, L Delemotte, E Palovcak, ML Klein, T Rohacs, … Proceedings of the National Academy of Sciences 113 (2), E137-E145


Canine CNGA3 Gene Mutations Provide Novel Insights into Human Achromatopsia-Associated Channelopathies and Treatment N Tanaka, EV Dutrow, K Miyadera, L Delemotte, CM MacDermaid, … PloS one 10 (9), e0138943

Characterization of the honeybee AmNav1 channel and tools to assess the toxicity of insecticides P Gosselin-Badaroudine, A Moreau, L Delemotte, T Cens, C Collet, … Scientific reports 5

Comparative sequence analysis suggests a conserved gating mechanism for TRP channels E Palovcak, L Delemotte, ML Klein, V Carnevale The Journal of general physiology 146 (1), 37-50

Gating pore currents are defects in common with two Nav1. 5 mutations in patients with mixed arrhythmias and dilated cardiomyopathy A Moreau, P Gosselin-Badaroudine, L Delemotte, ML Klein, M Chahine The Journal of general physiology 145 (2), 93-106

Free-energy landscape of ion-channel voltage-sensor–domain activation L Delemotte, MA Kasimova, ML Klein, M Tarek, V Carnevale Proceedings of the National Academy of Sciences 112 (1), 124-129


Voltage-gated ion channel modulation by lipids: Insights from molecular dynamics simulations MA Kasimova, M Tarek, AK Shaytan, KV Shaitan, L Delemotte Biochimica et Biophysica Acta (BBA)-Biomembranes 1838 (5), 1322-1331

Evidence of conducting hydrophobic nanopores across membranes in response to an electric field F Dehez, L Delemotte, P Kramar, D Miklavčič, M Tarek The Journal of Physical Chemistry C 118 (13), 6752-6757

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 N Tanaka, L Delemotte, ML Klein, AM Komáromy, JC Tanaka PloS one 9 (2), e88768

Evolutionary imprint of activation: The design principles of VSDs E Palovcak, L Delemotte, ML Klein, V Carnevale The Journal of general physiology 143 (2), 145-156


Omega currents in voltage-gated ion channels: what can we learn from uncovering the voltage-sensing mechanism using MD simulations? M Tarek, L Delemotte Accounts of chemical research 46 (12), 2755-2762

Conduction in a biological sodium selective channel L Stock, L Delemotte, V Carnevale, W Treptow, ML Klein The journal of physical chemistry B 117 (14), 3782-3789


Gating pore currents and the resting state of Nav1. 4 voltage sensor domains P Gosselin-Badaroudine, L Delemotte, A Moreau, ML Klein, M Chahine Proceedings of the National Academy of Sciences 109 (47), 19250-19255

Dual effect of phosphatidylinositol (4, 5)-bisphosphate PIP2 on Shaker K+ channels F Abderemane-Ali, Z Es-Salah-Lamoureux, L Delemotte, MA Kasimova, … Journal of Biological Chemistry 287 (43), 36158-36167

Molecular-level characterization of lipid membrane electroporation using linearly rising current P Kramar, L Delemotte, AM Lebar, M Kotulska, M Tarek, D Miklavčič The Journal of membrane biology 245 (10), 651-659

Molecular dynamics simulations of lipid membrane electroporation L Delemotte, M Tarek The Journal of membrane biology 245 (9), 531-543

Transport of siRNA through lipid membranes driven by nanosecond electric pulses: an experimental and computational study M Breton, L Delemotte, A Silve, LM Mir, M Tarek Journal of the American Chemical Society 134 (34), 13938-13941

Molecular dynamics simulations of voltage-gated cation channels: insights on voltage-sensor domain function and modulation L Delemotte, ML Klein, M Tarek Front Pharmacol 3 (97), 10.3389


Intermediate states of the Kv1. 2 voltage sensor from atomistic molecular dynamics simulations L Delemotte, M Tarek, ML Klein, C Amaral, W Treptow Proceedings of the National Academy of Sciences 108 (15), 6109-6114


Effect of sensor domain mutations on the properties of voltage-gated ion channels: molecular dynamics studies of the potassium channel Kv1. 2 L Delemotte, W Treptow, ML Klein, M Tarek Biophysical journal 99 (9), L72-L74


The “hydrazinoturn” hydrogen bonding network in hydrazinopeptides and aza-β 3-peptides as probed by an AIM topological analysis of the electronic density C Simo, A Salaün, C Arnarez, L Delemotte, A Haegy, A Kachmar, … Journal of Molecular Structure: THEOCHEM 869 (1), 41-46

Modeling membranes under a transmembrane potential L Delemotte, F Dehez, W Treptow, M Tarek The Journal of Physical Chemistry B 112 (18), 5547-5550