https://cbu.w.uib.no/reuter-group/
 

2025

• Reuter, Nathalie (2025). Mechanism of gate opening and cargo uptake/release in STARD lipid transfer proteins from molecular simulations. (ekstern lenke)
• Reuter, Nathalie (2025). Dissecting peripheral protein-membrane interfaces. (ekstern lenke)
• Rami, Iris; Foscato, Marco; Reuter, Nathalie et al. (2025). ML-based scoring functions fail to match alchemical free energy predictions. (ekstern lenke)
• Gartan, Parveen; III, Charles L. Brooks; Reuter, Nathalie (2025). Binding Affinity Predictions and Alternate Pose Ranking via MSλD. (ekstern lenke)
• Moqadam, Mahmoud; Reuter, Nathalie (2025). Lipid Uptake/Release by START Domains from Microsecond-Long Molecular Dynamics Simulations. (ekstern lenke)
• Wild, Robert Franz; Goksøyr, Anders; Karlsen, Odd André et al. (2025). Computational Predictions of the Binding Activity of Endocrine Disrupting Compounds to the Estrogen Receptor Alpha: Evaluation of the applicability of molecular docking and simulations. (ekstern lenke)
• Gartan, Parveen; Brooks, Charles L.; Reuter, Nathalie (2025). Core Flipping in Lead Optimization: Rank Ordering Using λ-Dynamics. (ekstern lenke)
• Koynarev, Vladimir Rosenov; Vogelaar, Thomas Daniel; Moqadam, Mahmoud et al. (2025). Colistin does not self-assemble at physiologically relevant conditions. (ekstern lenke)

2024

• Reuter, Nathalie (2024). Dissecting peripheral protein-membrane interfaces. (ekstern lenke)
• Reuter, Nathalie (2024). Dissecting peripheral protein-membrane interfaces. (ekstern lenke)
• Reuter, Nathalie (2024). Gate opening and cargo uptake/release in lipid transfer proteins. (ekstern lenke)
• Rami, Iris; Reuter, Nathalie; Brenk, Ruth et al. (2024). Computationally cheap yet accurate fitness function ​for the identification of novel FabF inhibitors. (ekstern lenke)
• Gartan, Parveen; III, Charles L. Brooks; Reuter, Nathalie (2024). Investigating Polypharmacology through Targeting Known Human Neutrophil Elastase Inhibitors to Proteinase 3. (ekstern lenke)
• Gartan, Parveen; Khorsand, Fahimeh; Mizar, Pushpak et al. (2024). Investigating polypharmacology through targeting known human neutrophil elastase inhibitors to proteinase 3. (ekstern lenke)
• Moqadam, Mahmoud; Gartan, Parveen; Talandashti, Reza et al. (2024). Release of Ceramide from the CERT START Domain. (ekstern lenke)
• Kiirikki, Anne M.; Antila, Hanne Susanna; Bort, Lara S. et al. (2024). Overlay databank unlocks data-driven analyses of biomolecules for all. (ekstern lenke)
• Talandashti, Reza; Ek, Larissa van; Gehin, Charlotte et al. (2024). Membrane specificity of the human cholesterol transfer protein STARD4. (ekstern lenke)
• Khorsand, Fahimeh; Haug, Bengt Erik; Kursula, Inari Talvikki et al. (2024). Expression and purification of human neutrophil proteinase 3 from insect cells and characterization of ligand binding. (ekstern lenke)
• Moqadam, Mahmoud; Gartan, Parveen; Talandashti, Reza et al. (2024). A Membrane-Assisted Mechanism for the Release of Ceramide from the CERT START Domain. (ekstern lenke)
• Gartan, Parveen; Khorsand, Fahimeh; Mizar, Pushpak et al. (2024). Investigating Polypharmacology through Targeting Known Human Neutrophil Elastase Inhibitors to Proteinase 3. (ekstern lenke)
• Talandashti, Reza; Moqadam, Mahmoud; Reuter, Nathalie (2024). Model Mechanism for Lipid Uptake by the Human STARD2/PC-TP Phosphatidylcholine Transfer Protein. (ekstern lenke)
• Alsaker, Nicolai Etwin; Halskau, Øyvind; Haug, Bengt Erik et al. (2024). Phospholipid Membrane Interactions of Model Ac-WL-X-LL-OH Peptides Investigated by Solid-State Nuclear Magnetic Resonance. (ekstern lenke)

2023

• Gartan, Parveen; Cervantes, Luis F.; III, Charles L. Brooks et al. (2023). Confirmation of alternate ligand binding poses to protein using λ dynamics. (ekstern lenke)
• Alsaker, Nicolai Etwin; Nerdal, Willy; Haug, Bengt Erik et al. (2023). Phospholipid membrane interactions of model peptides and depth of insertion investigated via solid-state NMR. (ekstern lenke)

2022

• Gartan, Parveen; Khorsand, Fahimeh; Mizar, Pushpak et al. (2022). Potential dual-inhibitors of human neutrophil elastase and proteinase 3: drug targets for COPD. (ekstern lenke)
• Moutoussamy, Emmanuel Edouard; Khan, Hanif Muhammad; Roberts, Mary B et al. (2022). Standard Binding Free Energy and Membrane Desorption Mechanism for a Phospholipase C. (ekstern lenke)
• Tubiana, Thibault Michel Joseph; Sillitoe, Ian; Orengo, Christine et al. (2022). Dissecting peripheral protein-membrane interfaces. (ekstern lenke)
• Varadi, Mihaly; Anyango, Stephen; Armstrong, David et al. (2022). PDBe-KB: collaboratively defining the biological context of structural data. (ekstern lenke)
• Roberts, Mary F.; Gershenson, Anne; Reuter, Nathalie (2022). Phosphatidylcholine Cation—Tyrosine π Complexes: Motifs for Membrane Binding by a Bacterial Phospholipase C. (ekstern lenke)
• Moutoussamy, Emmanuel Edouard; Waheed, Qaiser; Binford, Greta J. et al. (2022). Specificity of Loxosceles α clade phospholipase D enzymes for choline-containing lipids: Role of a conserved aromatic cage. (ekstern lenke)

2021

• Gartan, Parveen; Cervantes, Luis F.; III, Charles L. Brooks et al. (2021). Inhibitors of human neutrophil elastase against proteinase 3: A multisite lambda dynamics (MSLD) study. (ekstern lenke)
• Souza, Paulo C T; Alessandri, Riccardo; Barnoud, Jonathan et al. (2021). Martini 3: a general purpose force field for coarse-grained molecular dynamics.. (ekstern lenke)
• Roberts, Mary F.; Cai, Jingfei; Natarajan, Sivanandam V et al. (2021). Phospholipids in Motion: High-Resolution 31 P NMR Field Cycling Studies. (ekstern lenke)
• Moqadam, Mahmoud; Tubiana, Thibault Michel Joseph; Moutoussamy, Emmanuel Edouard et al. (2021). Membrane models for molecular simulations of peripheral membrane proteins. (ekstern lenke)

2020

• Krtenic, Bojan; Drazic, Adrian; Arnesen, Thomas et al. (2020). Classification and phylogeny for the annotation of novel eukaryotic GNAT acetyltransferases. (ekstern lenke)
• Dobrovolska, Olena; Brilkov, Maxim; Madeleine, Noëlly et al. (2020). The Arabidopsis (ASHH2) CW domain binds monomethylated K4 of the histone H3 tail through conformational selection. (ekstern lenke)
• Abboud, Angèle; Bedoucha, Pierre; Byska, Jan et al. (2020). Dynamics-function relationship in the catalytic domains of N-terminal acetyltransferases. (ekstern lenke)
• Khan, Hanif Muhammad; Souza, Paulo C T; Thallmair, Sebastian et al. (2020). Capturing Choline–Aromatics Cation−π Interactions in the MARTINI Force Field. (ekstern lenke)
• Bedoucha, Pierre; Reuter, Nathalie; Hauser, Helwig et al. (2020). Visual exploration of large normal mode spaces to study protein flexibility. (ekstern lenke)

2019

• Maximova, Ksenia; Reuter, Nathalie; Trylska, Joanna (2019). Peptidomimetic inhibitors targeting the membrane-binding site of the neutrophil proteinase 3. (ekstern lenke)
• Waheed, Qaiser; Khan, Hanif Muhammad; He, Tao et al. (2019). Interfacial Aromatics Mediating Cation−π Interactions with Choline-Containing Lipids Can Contribute as Much to Peripheral Protein Affinity for Membranes as Aromatics Inserted below the Phosphates. (ekstern lenke)
• Khan, Hanif Muhammad; MacKerell, Alexander D.; Reuter, Nathalie (2019). Cation‐π Interactions between Methylated Ammonium Groups and Tryptophan in the CHARMM36 Additive Force Field. (ekstern lenke)

2018

• Roberts, Mary F.; Khan, Hanif Muhammad; Goldstein, Rebecca et al. (2018). Search and subvert: Minimalist bacterial phosphatidylinositol-specific phospholipase C enzymes. (ekstern lenke)
• Maximova, Ksenia; Venken, Tom; Reuter, Nathalie et al. (2018). D-peptides as inhibitors of PR3-membrane interactions. (ekstern lenke)
• Tiwari, Sandhya Premnath; Reuter, Nathalie (2018). Conservation of intrinsic dynamics in proteins-what have computational models taught us?. (ekstern lenke)
• Fuglebakk, Edvin; Reuter, Nathalie (2018). A model for hydrophobic protrusions on peripheral membrane proteins. (ekstern lenke)
• Abboud, Angèle; Reuter, Nathalie (2018). Structure and dynamics of the N-terminal acetyltransferase family: a computational study. (ekstern lenke)

2017

• Venken, Tom; Schillinger, Anne-Sophie; Fuglebakk, Edvin et al. (2017). Interactions stabilizing the C-terminal helix of human phospholipid scramblase 1 in lipid bilayers: A computational study. (ekstern lenke)
• Aksnes, Henriette; Goris, Marianne; Strømland, Øyvind et al. (2017). Molecular determinants of the N-Terminal acetyltransferase Naa60 anchoring to the Golgi membrane. (ekstern lenke)

2016

• Khan, Hanif Muhammad; He, Tao; Fuglebakk, Edvin et al. (2016). A Role for Weak Electrostatic Interactions in Peripheral Membrane Protein Binding. (ekstern lenke)
• Tiwari, Sandhya Premnath; Reuter, Nathalie (2016). Similarity in Shape Dictates Signature Intrinsic Dynamics Despite No Functional Conservation in TIM Barrel Enzymes. (ekstern lenke)
• Martin, Katherine R; Kantari-Mimoun, Chahrazade; Yin, Min et al. (2016). Proteinase 3 is a phosphatidylserine-binding protein that affects the production and function of microvesicles. (ekstern lenke)
• Khan, Hanif Muhammad; Grauffel, Cédric; Broer, Ria et al. (2016). Improving the force field description of tyrosine-choline cation-π interactions: QM investigation of Phenol-N(Me)4 Interactions. (ekstern lenke)
• Khan, Hanif Muhammad; Reuter, Nathalie (2016). Role of noncovalent interactions in protein peripheral membrane binding. Computational perspectives. (ekstern lenke)

2015

• Chon, Nara Lee; Osterberg, J. Ryan; Henderson, Jack et al. (2015). Membrane docking of the synaptotagmin 7 C2A domain: computation reveals interplay between electrostatic and hydrophobic contributions. (ekstern lenke)
• Fuglebakk, Edvin; Tiwari, Sandhya Premnath; Reuter, Nathalie (2015). Comparing the intrinsic dynamics of multiple protein structures using elastic network models. (ekstern lenke)
• Yang, Boqian; Pu, Mingming; Khan, Hanif Muhammad et al. (2015). Quantifying transient interactions between bacillus phosphatidylinositol-specific phospholipase-C and phosphatidylcholine-rich vesicles. (ekstern lenke)
• Myklebust, Line Merethe; Damme, Petra Van; Støve, Svein Isungset et al. (2015). Biochemical and cellular analysis of Ogden syndrome reveals downstream Nt-acetylation defects. (ekstern lenke)

2014

• Narawane, Shailesh; Budnjo, Adnan; Grauffel, Cédric et al. (2014). In silico design, synthesis, and assays of specific substrates for proteinase 3: Influence of fluorogenic and charged groups. (ekstern lenke)
• Taxt, Arne Michael; Diaz, Yuleima; Bacle, Amélie et al. (2014). Characterization of immunological cross-reactivity between enterotoxigenic Escherichia coli heat-stable toxin and human guanylin and uroguanylin. (ekstern lenke)
• Abboud, Angele Arlette H.; Stokke, Runar; Steen, Ida Helene et al. (2014). Automated Enzyme Function Inference in Archaea Genomes:comparison of PRIAM and EFICAZ. (ekstern lenke)
• Perica, Tina; Kondo, Yasushi; Tiwari, Sandhya Premnath et al. (2014). Evolution of oligomeric state through allosteric pathways that mimic ligand binding. (ekstern lenke)
• Schillinger, Anne-Sophie; Grauffel, Cédric; Khan, Hanif Muhammad et al. (2014). Two homologous neutrophil serine proteases bind to POPC vesicles with different affinities: When aromatic amino acids matter. (ekstern lenke)
• Budnjo, Adnan; Narawane, Shailesh; Grauffel, Cédric et al. (2014). Reversible ketomethylene-based inhibitors of human neutrophil proteinase 3. (ekstern lenke)
• Budnjo, Adnan; Narawane, Shailesh; Reuter, Nathalie et al. (2014). Synthesis and biological evaluation of pseudopeptide inhibitors of Proteinase 3. (ekstern lenke)
• Tiwari, Sandhya Premnath; Fuglebakk, Edvin; Hollup, Siv Midtun et al. (2014). WEBnm@ v2.0: Web server and services for comparing protein flexibility. (ekstern lenke)
• Støve, Svein Isungset; Damme, Petra Van; Myklebust, Line Merethe et al. (2014). In silico, in vitro and in vivo models reveal functional impairment of the Ogden syndrome N-terminal acetyltransferase Naa10 S37P mutant. (ekstern lenke)

2013

• Cheng, Jiongjia; Karri, Sashank; Grauffel, Cédric et al. (2013). Does changing the predicted dynamics of a phospholipase C alter activity and membrane binding?. (ekstern lenke)
• Abboud, Angele Arlette H.; Stokke, Runar; Steen, Ida Helene et al. (2013). Expert system for mining and sifting novel enzyme sequences in metagenomics data. (ekstern lenke)
• Romanowska, Julia; Reuter, Nathalie; Trylska, Joanna (2013). Comparing aminoglycoside binding sites in bacterial ribosomal RNA and aminoglycoside modifying enzymes. (ekstern lenke)
• Grauffel, Cédric; Yang, Boqian; He, Tao et al. (2013). Cation-π interactions as lipid specific anchors for phosphatidylinositol-specific phospholipase-C. (ekstern lenke)
• Tubiana, Thibault; Fuglebakk, Edvin; Reuter, Nathalie (2013). Distribution des acides aminés aromatiques chez les protéines membranaires (Aromatic amino acid distribution in peripheral membrane proteins). (ekstern lenke)
• Parulek, Julius; Turkay, Cagatay; Reuter, Nathalie et al. (2013). Visual cavity analysis in molecular simulations. (ekstern lenke)
• Fuglebakk, Edvin; Reuter, Nathalie; Hinsen, Konrad (2013). Evaluation of protein elastic network models based on an analysis of collective motions. (ekstern lenke)
• Grauffel, Cédric; Yang, Boqian; He, Tao et al. (2013). Cation-pi Interactions As Lipid-Specific Anchors for Phosphatidylinositol-Specific Phospholipase C. (ekstern lenke)

2012

• Grauffel, Cédric; Abboud, Angele; Liszczak, Glen et al. (2012). Specificity and Versatility of Substrate Binding Sites in Four Catalytic Domains of Human N-Terminal Acetyltransferases. (ekstern lenke)
• Støve, Svein Isungset; Abboud, Angele; Grauffel, Cédric et al. (2012). An x-linked infantile lethal disorder caused by N-terminal acetyltransferase deficiency. (ekstern lenke)
• Schillinger, Anne-Sophie; Grauffel, Cédric; Halskau, Øyvind et al. (2012). PR3 Interacts Directly to Lipid Bilayers: Evidence from MD Simulations and SPR Experiments. (ekstern lenke)
• Grauffel, Cédric; He, Tao; Yang, Boqian et al. (2012). Anchoring of PI-PLC to DMPC Bilayers Involves Specific Cation-PI Interactions. (ekstern lenke)
• Skjærven, Lars; Muga, Arturo; Reuter, Nathalie et al. (2012). A dynamic model of long-range conformational adaptations triggered by nucleotide binding in GroEL-GroES. (ekstern lenke)
• Støve, Svein Isungset; Abboud, Angele; Grauffel, Cédric et al. (2012). Structural modeling and kinetic studies of a mutant N-terminal acetyltransferase, hNaa10p Ser37Pro, causing an infantile lethal disorder. (ekstern lenke)
• Parulek, Julius; Turkay, Cagatay; Reuter, Nathalie et al. (2012). Implicit Surfaces for Interactive Graph Based Cavity Analysis of Molecular Simulations. (ekstern lenke)
• Fuglebakk, Edvin; Echave, Julián; Reuter, Nathalie (2012). Measuring and comparing structural fluctuation patterns in large protein datasets. (ekstern lenke)
• Bouayad, Dikra; Pederzoli-Ribeil, Magali; Mocek, Julie et al. (2012). Nuclear-to-cytoplasmic Relocalization of the Proliferating Cell Nuclear Antigen (PCNA) during Differentiation Involves a Chromosome Region Maintenance 1 (CRM1)-dependent Export and Is a Prerequisite for PCNA Antiapoptotic Activity in Mature Neutrophils. (ekstern lenke)

2011

• Turkay, Cagatay; Parulek, Julius; Reuter, Nathalie et al. (2011). Interactive Visual Analysis of Temporal Cluster Structures. (ekstern lenke)
• Grauffel, Cédric; Broemstrup, torben; Reuter, Nathalie (2011). Comparison of PR3 and PI-PLC binding to a DMPC bilayer. (ekstern lenke)
• Skjærven, Lars; Reuter, Nathalie; Martinez, Aurora (2011). Dynamics, flexibility and ligand induced conformational changes in biological macromolecules: a computational approach. (ekstern lenke)
• Turkay, Cagatay; Parulek, Julius; Reuter, Nathalie et al. (2011). Integrating Cluster Formation and Cluster Evaluation in Interactive Visual Analysis. (ekstern lenke)
• Olsson, Elaine; Jensen, Vidar Remi; Martinez, Aurora et al. (2011). Mechanistic Investigation of Aromatic Amino Acid Hydroxylases. A Density Functional Theory Study. (ekstern lenke)
• Kantari, Chahrazade; Millet, Arnaud; Gabillet, Julie et al. (2011). Molecular analysis of the membrane insertion domain of proteinase 3, the Wegener's autoantigen, in RBL cells: implication for its pathogenic activity. (ekstern lenke)
• Skjærven, Lars; Grant, Barry; Muga, Arturo et al. (2011). Conformational sampling and nucleotide-dependent transitions of the GroEL subunit probed by unbiased molecular dynamics simulations. (ekstern lenke)
• Hollup, Siv Midtun; Fuglebakk, Edvin; Taylor, William R. et al. (2011). Exploring the factors determining the dynamics of different protein folds. (ekstern lenke)
• Skjærven, Lars; Martinez, Aurora; Reuter, Nathalie (2011). Principal component and normal mode analysis of proteins; a quantitative comparison using the GroEL subunit. (ekstern lenke)

2010

• Broemstrup, Torben; Reuter, Nathalie (2010). Molecular Dynamics Simulations of Mixed Acidic/Zwitterionic Phospholipid Bilayers. (ekstern lenke)
• Hajjar, Eric; Broemstrup, Torben; Kantari, Chahrazade et al. (2010). Structures of human proteinase 3 and neutrophil elastase - so similar yet so different. (ekstern lenke)
• Broemstrup, Torben; Reuter, Nathalie (2010). How does Proteinase 3 interact with lipid bilayers?. (ekstern lenke)
• Witko-Sarsat, Véronique; Reuter, Nathalie; Mouthon, Luc (2010). Interaction of proteinase 3 with its associated partners: implications in the pathogenesis of Wegener's granulomatosis. (ekstern lenke)
• Wikto-sarsat, Veronique; Mocek, J; Bouayad, Dikra et al. (2010). Proliferating cell nuclear antigen acts as a cytoplasmic platform controlling human neutrophil survival. (ekstern lenke)

2009

• Hajjar, Eric; Dejaegere, Annick; Reuter, Nathalie (2009). Challenges in pK(a) Predictions for Proteins: The case of Asp213 in Human Proteinase 3. (ekstern lenke)
• Skjærven, Lars; Hollup, Siv Midtun; Reuter, Nathalie (2009). Normal mode analysis for proteins. (ekstern lenke)

2008

• Hajjar, Eric; Mihajlovic, Maja; Witko-Sarsat, Véronique et al. (2008). Computational prediction of the binding site of proteinase 3 to the plasma membrane. (ekstern lenke)

2007

• Lampe, Ove Daae; Viola, Ivan; Reuter, Nathalie et al. (2007). Two-Level Approach to Efficient Visualization of Protein Dynamics. (ekstern lenke)
• Korkmaz, Baris; Hajjar, Eric; Kalupov, Timofey et al. (2007). Influence of charge distribution at the active site surface on the substrate specificity of human neutrophil protease 3 and elastase - A kinetic and molecular modeling analysis. (ekstern lenke)
• Hajjar, Eric; Korkmaz, Baris; Reuter, Nathalie (2007). Differences in the substrate binding sites of murine and human proteinase 3 and neutrophil elastase. (ekstern lenke)
• Lygre, Henning; Reuter, Nathalie; Rødland, Ingunn (2007). Bioinformatikk anvendt på lokalanestetikas virkningsmekanisme. (ekstern lenke)
• Hajjar, Eric; Reuter, Nathalie; Børve, Knut J. (2007). Molecular modeling of the substrate specificity and of the membrane anchoring of Proteinase 3. (ekstern lenke)
• Skjærven, Lars; Jonassen, Inge; Reuter, Nathalie (2007). TMM@: a web application for the analysis of transmembrane helix mobility. (ekstern lenke)

2006

• Rastogi, Shruti; Reuter, Nathalie; Liberles, David A (2006). Evaluation of models for the evolution of protein sequences and functions under structural constraint. (ekstern lenke)
• Brillard-Bourdet, Michele; Hamdaoui, Ahmed; Hajjar, Eric et al. (2006). A novel locust (Schistocerca gregaria) serine protease inhibitor with a high affinity for neutrophil elastase. (ekstern lenke)
• Hajjar, E; Korkmaz, B; Gauthier, F et al. (2006). Inspection of the binding sites of proteinase3 for the design of a highly specific substrate. (ekstern lenke)

2005

• Hinsen, Konrad; Reuter, Nathalie; Navaza, Jorge et al. (2005). Normal mode-based fitting of atomic structure into electron density maps: Application to sarcoplasmic reticulum Ca-ATPase. (ekstern lenke)
• Hollup, Siv Midtun; Sælensminde, Gisle; Reuter, Nathalie (2005). WEBnm@: a web application for normal mode analyses of proteins. (ekstern lenke)
• Dublet, Bernard; Ruello, Antonella; Pederzoli, Magali et al. (2005). Cleavage of p21/WAF1/CIP1 by proteinase 3 modulates differentiation of a monocytic cell line. (ekstern lenke)

2004

• Reuter, Nathalie; Puntervoll, Pål; Sælensminde, Gisle et al. (2004). The norwegian bioinformatics platform. (ekstern lenke)
• Hinsen, Konrad; Lacapere, Jean-Jacques; Reuter, Nathalie (2004). Normal modes of the Ca2+-ATPase based on a comparison between the E1Ca2 and E2TG structures. (ekstern lenke)

Se en full oversikt over publikasjoner i Cristin

https://cbu.w.uib.no/reuter-group/publications/