Group webpages: https://cbu.w.uib.no/reuter-group/

2026

• Iris Rami; Parveen Gartan; Marie Thiemann et al. (2026). ML vs. physics-based scoring: a case study on antibiotic binding affinity prediction. (external link)

2025

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

2024

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

2023

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

2022

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

2021

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

2014

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

2007

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

2013

• Jiongjia Cheng; Sashank Karri; Cédric Grauffel et al. (2013). Does changing the predicted dynamics of a phospholipase C alter activity and membrane binding?. (external link)
• Tao He; Boqian Yang; Cédric Grauffel et al. (2013). Probing for pi-cation interactions in the binding of B. thuringiensis phohosphatidylinositol-specific phospholipase C phosphatidylcholine-rich vesicles. (external link)
• Angele Arlette H. Abboud; Runar Stokke; Ida Helene Steen et al. (2013). Expert system for mining and sifting novel enzyme sequences in metagenomics data. (external link)
• Cédric Grauffel; Tao He; Boqian Yang et al. (2013). Cation-π interactions as specific anchors for B. Thuringiensis PhosphoInositol-specific PhosphoLipase-C binding to Phosphatidylcholine bilayer. (external link)
• Tao He; Boqian Yang; Cédric Grauffel et al. (2013). Probing for π-Cation Interactions in the Binding of B. Thuringiensis Phosphatidylinositol-Specific Phospholipase C Phosphatidylcholine-Rich Vesicles. (external link)
• Julia Romanowska; Nathalie Reuter; Joanna Trylska (2013). Comparing aminoglycoside binding sites in bacterial ribosomal RNA and aminoglycoside modifying enzymes. (external link)
• Cédric Grauffel; Boqian Yang; Tao He et al. (2013). Cation-π interactions as lipid specific anchors for phosphatidylinositol-specific phospholipase-C. (external link)
• Thibault Tubiana; Edvin Fuglebakk; Nathalie Reuter (2013). Distribution des acides aminés aromatiques chez les protéines membranaires (Aromatic amino acid distribution in peripheral membrane proteins). (external link)
• Julius Parulek; Cagatay Turkay; Nathalie Reuter et al. (2013). Visual cavity analysis in molecular simulations. (external link)
• Edvin Fuglebakk; Sandhya Tiwari; Siv Midtun Hollup et al. (2013). Comparing normal modes of protein structures using Webnm@ 2.0. (external link)
• Sandhya Tiwari; Nathalie Reuter (2013). Examining the flexibility of tim barrel proteins based on their structural topology. (external link)
• Cédric Grauffel; Tao He; Boqian Yang et al. (2013). Cation-PI interactions as specific anchors for B. thurigiensis phosphoinositol-specific phospholipase-C binding to phosphatidylcholine bilayer. (external link)
• Alessia De Chiara; Magali Pederzoli-Ribeil; Julie Mocek et al. (2013). Characterization of cytosolic proliferating cell nuclear antigen (PCNA) in neutrophils: anti-apoptotic role of monomeric PCNA. (external link)
• Edvin Fuglebakk; Nathalie Reuter; Konrad Hinsen (2013). Evaluation of protein elastic network models based on an analysis of collective motions. (external link)
• Cédric Grauffel; Boqian Yang; Tao He et al. (2013). Cation-pi Interactions As Lipid-Specific Anchors for Phosphatidylinositol-Specific Phospholipase C. (external link)

2012

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

2018

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

2006

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

2020

• Bojan Krtenic; Adrian Drazic; Thomas Arnesen et al. (2020). Classification and phylogeny for the annotation of novel eukaryotic GNAT acetyltransferases. (external link)
• Olena Dobrovolska; Maxim Brilkov; Noëlly Madeleine et al. (2020). The Arabidopsis (ASHH2) CW domain binds monomethylated K4 of the histone H3 tail through conformational selection. (external link)
• Angèle Abboud; Pierre Bedoucha; Jan Byska et al. (2020). Dynamics-function relationship in the catalytic domains of N-terminal acetyltransferases. (external link)
• Hanif Muhammad Khan; Paulo C T Souza; Sebastian Thallmair et al. (2020). Capturing Choline–Aromatics Cation−π Interactions in the MARTINI Force Field. (external link)
• Pierre Bedoucha; Nathalie Reuter; Helwig Hauser et al. (2020). Visual exploration of large normal mode spaces to study protein flexibility. (external link)
• Bahareh Jouleh; Ingvild Haaland; Fahimeh Khorsand et al. (2020). Levels of proteinase 3 and neutrophil elastase in plasma, BAL and biopsies in COPD. (external link)

2005

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

2011

• Cagatay Turkay; Julius Parulek; Nathalie Reuter et al. (2011). Interactive Visual Analysis of Temporal Cluster Structures. (external link)
• Cédric Grauffel; torben Broemstrup; Nathalie Reuter (2011). Comparison of PR3 and PI-PLC binding to a DMPC bilayer. (external link)
• Lars Skjærven; Nathalie Reuter; Aurora Martinez (2011). Dynamics, flexibility and ligand induced conformational changes in biological macromolecules: a computational approach. (external link)
• Cagatay Turkay; Julius Parulek; Nathalie Reuter et al. (2011). Integrating Cluster Formation and Cluster Evaluation in Interactive Visual Analysis. (external link)
• Elaine Olsson; Vidar Remi Jensen; Aurora Martinez et al. (2011). Mechanistic Investigation of Aromatic Amino Acid Hydroxylases. A Density Functional Theory Study. (external link)
• Chahrazade Kantari; Arnaud Millet; Julie Gabillet 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. (external link)
• Dikra Bouayad; M Pederzoli-Ribeil; J Mocek et al. (2011). NUCLEOCYTOPLASMIC RELOCALIZATION OF THE PROLIFERATING CELL NUCLEAR ANTIGEN (PCNA) DURING DIFFERENTIATION IS ESSENTIAL FOR ITS ANTIAPOPTOTIC ACTIVITY IN MATURE NEUTROPHIL: IDENTIFICATION OF A NUCLEAR EXPORT SEQUENCE. (external link)
• Lars Skjærven; Barry Grant; Arturo Muga et al. (2011). Conformational sampling and nucleotide-dependent transitions of the GroEL subunit probed by unbiased molecular dynamics simulations. (external link)
• Siv Midtun Hollup; Edvin Fuglebakk; William R. Taylor et al. (2011). Exploring the factors determining the dynamics of different protein folds. (external link)
• Lars Skjærven; Aurora Martinez; Nathalie Reuter (2011). Principal component and normal mode analysis of proteins; a quantitative comparison using the GroEL subunit. (external link)

2010

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

2008

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

2015

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

2019

• Ksenia Maximova; Nathalie Reuter; Joanna Trylska (2019). Peptidomimetic inhibitors targeting the membrane-binding site of the neutrophil proteinase 3. (external link)
• Qaiser Waheed; Hanif Muhammad Khan; Tao He 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. (external link)
• Hanif Muhammad Khan; Alexander D. MacKerell; Nathalie Reuter (2019). Cation‐π Interactions between Methylated Ammonium Groups and Tryptophan in the CHARMM36 Additive Force Field. (external link)

2009

• Eric Hajjar; Annick Dejaegere; Nathalie Reuter (2009). Challenges in pK(a) Predictions for Proteins: The case of Asp213 in Human Proteinase 3. (external link)
• Chahrazade Kantari; Julie Gabille; Eric Hajjar et al. (2009). Mutagenesis analysis of the insertion domain of proteinase 3 into membrane: a potential target for anti-inflammatory therapy in vasculitis. (external link)
• Lars Skjærven; Siv Midtun Hollup; Nathalie Reuter (2009). Normal mode analysis for proteins. (external link)

2016

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

2017

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

2004

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

See a complete overview of publications in NVA.