Reuter Group | Publications

2017

59. D-peptides as inhibitors of PR3-membrane interactions. K.Maksimova, T.Venken, N.Reuter*, J.Trylska. Biochim Biophys Acta – Biomembranes. 2017. 1860(2):458-466. doi: 10.1016/j.bbamem.2017.11.001

58. Interactions stabilizing the C-terminal helix of human phospholipid scramblase 1 in lipid bilayers: A computational study. T.Venken, AS.Schillinger, E.Fuglebakk, N.Reuter*. Biochim Biophys Acta – Biomembranes. 2017. 1859(7):1200-1210. doi: 10.1016/j.bbamem.2017.03.019

57. Molecular determinants of the N-terminal acetyltransferase Naa60 anchoring to the Golgi membrane. H.Aksnes, M.Goris, Ø.Strømland, A.Drazic, Q.Waheed, N.Reuter, T.Arnesen. 2017. J Biol Chem. 2017. 292(16):6821-6837. doi: 10.1074/jbc.M116.770362

 

2016

56. Improving the Force Field Description of Tyrosine–Choline Cation−π Interactions: QM Investigation of Phenol–N(Me)4+ Interactions. H.M.Khan, C.Grauffel, R.Broer, A.D. MacKerell, R.W.A. Havenith, N.Reuter*. J Chem Theory Comput. 2016 12(11):5585-5595 doi: 10.1021/acs.jctc.6b00654

55. A role for weak electrostatic interactions in peripheral membrane protein binding. H.M.Khan, T.He, E.Fuglebakk, C.Grauffel, B.Yang, M.F.Roberts, A.Gershenson, N.Reuter*.  Biophys J. 2016. 110(6): 1367-78. doi: 10.1016/j.bpj.2016.02.020

54. Similarity in shape dictates signature intrinsic dynamics despite no functional conservation in TIM Barrel enzymes. S.P.Tiwari, N.Reuter*. PLoS Comp Biol. 2016. 12(3):e1004834 doi: 10.1371/journal.pcbi.1004834

53. Proteinase 3 is a phosphatidylserine binding protein which affects the production and function of microvesicles. K.R. Martin, C. Kantari-Mimoun, M.Yin, M.Pederzoli-Ribeil, F.Angelot-Delettre, A.Ceroi, C.Grauffel, M.Benhamou, N.Reuter, P.Saas, P.Frachet, C.M.Boulanger, V.Witko-Sarsat*. J Biol Chem. 2016. 291(20):10476-89 doi: 10.1074/jbc.M115.698639

 

2015

52. Membrane docking of the synaptotagmin 7 C2A domain: computation reveals interplay between electrostatic and hydrophobic contributions. N.L.Chon, J.R.Osterberg, J.Henderson, H.M.Khan, N.Reuter, J.D.Knight*, H.Lin*. Biochemistry. 2015 54(37): 5696-711 doi:10.1021/acs.biochem.5b00422

51. Biochemical and cellular analysis of Ogden syndrome reveals downstream N-acetylation defects. L.M.Myklebust, P.Van Damme*, S.I. Støve, M.J. Dörfel, A.Abboud, T.V.Kalvik, C. Grauffel, V.Jonckheere, Y.Wu, J.Swensen, H.Kaasa, G.Liszczak, R.Marmorstein, N.Reuter, G.J.Lyon*, K.Gevaert, T.Arnesen*. Human Molecular Genetics 2015 24(7):1956-1976 10.1093/hmg/ddu611

50.      •• Comparing the Intrinsic Dynamics of Multiple Protein Structures Using Elastic Network Models E. Fuglebakk, S.P. Tiwari, N. Reuter*. Biochim Biophys Acta – General Subjects (2015) 1850(5): 911-922 10.1016/j.bbagen.2014.09.021

49.       Quantifying Transient Interactions between Bacillus Phosphatidylinositol-Specific Phospholipase-C and Phosphatidylcholine-Rich Vesicles. B.Yang, M.Pu, H.F.Khan, L.Friedman, N.Reuter, M.F.Roberts, A.Gershenson*. J Am Chem Soc (2015) 137(1):14-17 10.1021/ja508631n

 

2014

48.       WEBnm@ v2.0: Web server and services for comparing protein flexibility.  S.P. Tiwari, E.Fuglebakk*, S.M.Hollup, L.Skjaerven, T.Cragnolini, S.H.Grindhaug, K.M.Tekle, N.Reuter*. BMC Bioinformatics (2014) 15: 6597 10.1186/s12859-014-0427-6

47.       Evolution of oligomeric state through allosteric pathways that mimic ligand binding. T.Perica,Y.Kondo,S.P.Tiwari, S.H.McLaughlin, K.R.Kemplen, X.Zhang, A.Steward, N.Reuter, J.Clarke, S.A.Teichmann*. Science. (2014), 346(6216) 10.1126/science.1254346

46.        Reversible Ketomethylene-Based Inhibitors of Human Neutrophil Proteinase 3 A.Budnjo, S.Narawane, C.Grauffel, A.S. Schillinger, T. Fossen, N.Reuter*, B.E.Haug*. Journal of Medicinal Chemistry (2014) 57(22):9396–9408 10.1021/jm500782s

45.      Two homologous neutrophil serine proteases bind to POPC vesicles with different affinities: When aromatic amino acids matter. A.S. Schillinger, C. Grauffel, H.M. Khan, O. Halskau, N. Reuter*. Biochim Biophys Acta – Biomembranes (2014) 1838(12): 3191-3202 10.1016/j.bbamem.2014.09.003

44.      Characterization of Immunological Cross-Reactivity between Enterotoxigenic Escherichia coli Heat-Stable Toxin and Human Guanylin and Uroguanylin. A.M.Taxt, Y.Diaz, A.Bacle, C.Grauffel, N.Reuter, R.Aasland, H.Sommerfelt, P.Puntervoll*. Infection and Immunity (2014) 82(7):2913-2922 10.1128/IAI.01749-14

43.      In silico design, synthesis and assays of specific substrates for Proteinase 3: influence of fluorogenic and charged groups. S.Narawane, A.Budnjo, C.Grauffel, B.E.Haug*, N.Reuter*. Journal of Medicinal Chemistry (2014) 57(3):1111-1115 10.1021/jm401559r

 

2013

42.      Evaluation of protein elastic network models based on an analysis of collective motions. E.Fuglebakk*, N.Reuter, K.Hinsen*. Journal of Chemical Theory and Computation (2013) 9(12): 5618–5628 10.1021/ct400399x

41.      Visual cavity analysis in molecular simulations. J.Parulek*, C.Turkay, N.Reuter and I.Viola. BMC Bioinformatics (2013) 14(Suppl 19):S4 10.1186/1471-2105-14-S19-S4

40.      Cation-pi interactions as lipid-specific anchors for phosphatidylinositol-specific phospholipase-C. C.Grauffel, B.Yang, T.He, M.F. Roberts, A.Gershenson, N.Reuter*,  Journal of the American Chemical Society (2013) 135(15):5740-50  10.1021/ja312656v

39.      Does changing the predicted dynamics of a phospholipase C alter activity and membrane binding? J.Cheng, S. Karri, C.Grauffel, F.Wang, N.Reuter, M.F. Roberts, P.L.Wintrode, A.Gershenson*, Biophysical Journal (2013) 104: 1-11 10.1016/j.bpj.2012.11.015

38.      Comparing aminoglycoside binding sites in bacterial ribosomal RNA and aminoglycoside modifying enzymes. J.Romanowska, N.Reuter and J.Trylska*, Proteins: Structure, Function and Bioinformatics(2013) 81(1): 63-80. 10.1002/prot.24163

 

2012

37.      Specificity and versatility of substrate binding sites in four catalytic domains of human N-terminal acetyltransferases. C.Grauffel, A.Abboud, G.Liszczak, R.Marmorstein, T.Arnesen, N.Reuter*, PLoS ONE(2012) 7(12): e52642 10.1371/journal.pone.0052642

36.      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 anti-apoptotic activity in mature neutrophils. D. Bouayad, M. Pederzoli-Ribeil, J.Mocek, C.Candalh,J.-B. Arlet, O.Hermine, N.Reuter, N.Davezac, and V.Witko-Sarsat*, Journal of Biological Chemistry (2012), 287, 33812-33825 10.1074/jbc.M112.367839

35.      Measuring and comparing structural fluctuation patterns in large protein datasets. E.Fuglebakk, J.Echave, N.Reuter*. Bioinformatics (2012) 28(19):2431-40 10.1093/bioinformatics/bts445

34.      A dynamic model of long-range conformational adaptations triggered by nucleotide binding in groel-groes. L.Skjaerven*, A.Muga, N.Reuter, A.Martinez.  Proteins: Structure, Function and Bioinformatics (2012) 80(10):2333-46 10.1002/prot.24113

 

2011

33.      Dynamics, flexibility and ligand-induced conformational changes in biological macromolecules: a computational approach. L.Skjaerven*, N. Reuter, A. Martinez. Future Medicinal Chemistry (2011) 3(16), 2079-2100

32.      Molecular analysis of the membrane insertion domain of proteinase 3, the Wegener’s autoantigen, in RBL cells: implication for its pathogenic activity. C.Kantari, A.Millet A, J.Gabillet, E.Hajjar, T.Broemstrup, P.Pluta, N.Reuter, V.Witko-Sarsat*. Journal of Leukocyte Biology (2011) 90(5), 941-50

31.      Conformational sampling and nucleotide-dependent transitions of the GroEL subunit probed by molecular dynamics simulations. L.Skjaerven, B.Grant, K.Teigen, A.McCammon, N.Reuter, A. Martinez*. PLoS Computational Biology (2011) 7(3):e1002004

30.      Exploring the factors determining the dynamics of different protein folds. S.M.Hollup, E.Fuglebakk, W.R.Taylor, N.Reuter*. Protein Science (2011) 20(1), 197-209

29.      Principal component and normal mode analysis of proteins; a quantitative comparison using the GroEL subunit. L.Skjaerven, A.Martinez, N.Reuter*. Proteins: Structure, Function and Bioinformatics (2011), 79(1), 232-43

 

 

2010

28.    Proliferating cell nuclear antigen acts as a cytoplasmic platform controlling human neutrophil survival. V.Witko-Sarsat, J.Mocek, D.Bouayad, N.Tamassia, J.A.Ribeil, C.Candalh, N.Davezac, N.Reuter, L.Mouthon, O.Hermine, M.Pederzoli-Ribeil, M.Cassatella. Journal of Experimental Medicine (2010), 207(12), 2631-45

27.      How does proteinase 3 interact with lipid bilayers? T.Broemstrup, N.Reuter, Physical Chemistry Chemical Physics (2010), 12, 7487-96.

26.      Molecular dynamics simulations of mixed acidic/zwitterionic phospholipid bilayers. T.Broemstrup, N.Reuter, Biophysical Journal (2010), 99(3), 825-33

25.      •• Structures of human proteinase 3 and neutrophil elastase–so similar yet so different. E.Hajjar, T.Broemstrup, C.Kantari, V.Witko-Sarsat, N.Reuter, Febs Journal (2010), 277, 2238-54.

24.      •• Interaction of proteinase 3 with its associated partners: implications in the pathogenesis of Wegener’s granulomatosis V.Witko-Sarsat, N.Reuter, L.Mouthon, Current Opinion in Rheumathology (2010), 22(1),1-7.

 

2009

23.      Challenges in pKa predictions for proteins: the case of Asp213 in human proteinase 3. E.Hajjar, A.Dejaegere, N.Reuter. J Phys Chem A (2009), 113, 11783-92

22. •• Normal mode analysis for proteins. L.Skjaerven, S.M.Hollup, N.Reuter. Theochem: Journal of Molecular Structure (2009), 898(1-3), 42-48

 

 

1999-2008

21.      Computational prediction of the binding of Proteinase3 to lipid bilayers. E.Hajjar, M.Mihajlovic, V.Witko-Sarsat, T.Lazaridis, and N.Reuter. Proteins: Structure, Function and Bioinformatics (2008), 71(4): 1655-69.

20.      Differences in the substrate binding sites of murine and human proteinase 3 and neutrophil elastase. E.Hajjar, B.Korkmaz and N.Reuter. FEBS Letters (2007), 581(29): 5685-5690

19.      Two-Level Approach to Efficient Visualization of Protein Dynamics. O.Daae Lampe, I.Viola, N.Reuterand H.Hauser. IEEE Transactions on Visualization and Computer Graphics (2007)13(6): 1616-23

18.      tmm@: a web application for the analysis of transmembrane helix mobility. L.Skjærven, I.Jonassen and N.Reuter. BMC Bioinformatics (2007), 8:232

17.      Influence of charge distribution at the active site surface on the substrate specificity of human neutrophil protease 3 and elastase: a kinetic and molecular modelling analysis. B.Korkmaz, E.Hajjar, T.Kalupov, N.Reuter, M.Brillard-Bourdet, T.Moreau, L.Juliano and F.Gauthier. Journal of Biological Chemistry (2006), 282(3), 1989-1997

16. A novel locust (Schistocerca gregaria) serine protease inhibitor with a high affinity for neutrophil elastase. M.Brillard-Bourdet, A.Hamdaoui, E.Hajjar, C.Boudier, N.Reuter, L.Ehret-Sabatier, J.G.Bieth, F.Gauthier. Biochemical Journal (2006), 400(3), 467-7

15.      Evaluation of models for the evolution of protein sequences and functions under structural constraint. S.Rastogi, N.Reuter and D.Liberles. Biophysical Chemistry (2006),124(2), p.134-44

14. Inspection of the binding sites of proteinase3 for the design of a highly specific substrate. E.Hajjar, B.Korkmaz, B.O.Brandsdal, V.Witko-Sarsat and N.ReuterJournal of Medicinal Chemistry (2006), 49(4), p.1248-60

13.      Molecular analysis of P21/Waf1/CIP1 cleavage by proteinase3: physiological implication in monocytic differentiation. B.Dublet, A.Ruello, M.Pederzoli, E.Hajjar, M.Courbebaisse, S.Canteloup, N.Reuter, and V.Witko-Sarsat. Journal of Biological Chemistry (2005), 280(34), p.30242-30253

12.      WEBnm@: a web application for normal mode analysis of proteins. S.M.Hollup, G.Sælensminde and N.Reuter. BMC Bioinformatics (2005), 6(1): 52

11.      Normal mode based fitting of atomic structure into electron density maps: application to SR Ca-ATPase. K.Hinsen, N.Reuter, J.Navaza, D.L.Stokes and J.-J.Lacapère. Biophysical Journal (2005), vol 88, p. 818-827

10. Transconformations of the SERCA1 Ca-ATPase: A Normal Mode Study. N.Reuter, K.Hinsen, J.-J.Lacapère. Biophysical Journal (2003), vol 85, p. 2186-2197

9. •• Orexins and their receptors: role in peripheral tissues. T.Voisin, P.Rouet-Benzineb, N.Reuter, M.Laburthe. Cellular and Molecular Life Sciences (2003), vol 60, n° 1, p. 72-87. Review

8. The elusive oxidant species of cytochrome P450 enzymes: characterization by combined quantum mechanical/molecular mechanical (QM/MM) calculations. J.Schöneboom, H.Lin, N.Reuter, W.Thiel, S. Cohen, F.Ogliaro, S.Shaik. Journal of the American Chemical Society (2002), vol. 124, n° 27, p.8142-8151

7.      Green Fluorescent Proteins : Empirical force field for the neutral and deprotonated forms of the chromophore. Molecular dynamic simulations of the wild-type and S65T mutant. N.Reuter, H.Lin and W.Thiel. Journal of Physical Chemistry B (2001), vol. 106, n°24, p. 6310-6321

6.      The vibrational overtones of SiH4 isotopomers: experimental wavenumbers, assignment, ab initio dipole moment surfaces and intensities. H.Lin, S.-G.He, X.-G.Wang, L.-F.Yuan, H.Burger, J.-F.D’Eu, N.Reuter, W.Thiel. Physical Chemistry Chemical Physics (2001), vol. 3, n° 17, p. 3506-3517

5.      The search for a new model structure of b-factor XIIa. E.S.Henriques, A.Melo, J.A.N.F.Gomes, M. J.Ramos, W.B.Floriano, M.A.C.Nascimento, N.Reuter and B.Maigret. Journal of Computer Aided Molecular Design (2001), vol. 15, n° 4, p. 309-322

4.      Calibration of the quantum/classical hamiltonian in semi-empirical QM/MM AM1 and PM3 methods. F.J.Luque, N.Reuter, A.Cartier, and M.F.Ruiz-López. Journal of Physical Chemistry A (2000), vol. 104, n° 46, p. 10923-10931

3.      Frontier bonds in QM/MM methods: A comparison of different approaches. N.Reuter, A.Dejaegere, B.Maigret, M.Karplus. Journal of Physical Chemistry A (2000) , vol. 104, n° 8, p.1720-1735

2.      Theoretical study of arginine-carboxylate interactions. A.Melo, M.J.Ramos, W.B.Floriano, J.A.N.F.Gomes, J.F.R.Leao, A.L.Magalhaes, B.Maigret, M.C.Nascimento, N.Reuter. Journal of Molecular Structure (Theochem) (1999), vol. 463, n° 1-2, p. 81-90

1.      Modelling enzyme-inhibitor interactions.M.J.Ramos, A.Melo, E.S.Henriques, J.A.N.F.Gomes, N.Reuter, B.Maigret, W.B.FIoriano, M.A.C.Nascimento. International Journal of Quantum Chemistry (1999), vol. 74, n° 3, p. 299–314

Book section
• Slow dynamics of biomolecules: the normal mode analysis approach. N. Reuter In: Recent Adv in Prot Eng. Trivandrum, India. De Brevern A, editor. Research signpost (2008)
Popular Science
• Bioinformatikk platformen. I Jonassen, N. Reuter, E. Hovig, F. Drabløs. NBS Nytt (Norwegian biochem. Soc. newsletter), 2005
• Lokalanestetika og bioinformatikk. H. Lygre, N. Reuter og I. Rødland. Den Norske Tannlegeforenings Tidende (Journal of the Norwegian Dentistry Society), 2007, 117: 672-5
• Molecular Dynamics Simulations of proteins. N. Reuter. Meta2007, 117: 672-5
 

 

— testing —

Publications 2016

Khan HM, Grauffel C, Broer R, MacKerell AD, Havenith RW, Reuter N (2016)

Improving the Force Field Description of Tyrosine-Choline Cation-π Interactions: QM Investigation of Phenol-N(Me)4(+) Interactions
J Chem Theory Comput, 12 (11), 5585-5595
PubMed 27682345

Khan HM, He T, Fuglebakk EGrauffel C, Yang B, Roberts MF, Gershenson A, Reuter N (2016)
A Role for Weak Electrostatic Interactions in Peripheral Membrane Protein Binding
Biophys J, 110 (6), 1367-78
PubMed 27028646

Martin KR, Kantari-Mimoun C, Yin M, Pederzoli-Ribeil M, Angelot-Delettre F, Ceroi A, Grauffel C, Benhamou M, Reuter N, Saas P, Frachet P, Boulanger CM, Witko-Sarsat V (2016)
Proteinase 3 Is a Phosphatidylserine-binding Protein That Affects the Production and Function of Microvesicles
J Biol Chem, 291 (20), 10476-89
PubMed 26961880

Tiwari SPReuter N (2016)
Similarity in Shape Dictates Signature Intrinsic Dynamics Despite No Functional Conservation in TIM Barrel Enzymes
PLoS Comput Biol, 12 (3), e1004834
PubMed 27015412

Tiwari SPReuter N (2016)
Similarity in Shape Dictates Signature Intrinsic Dynamics Despite No Functional Conservation in TIM Barrel Enzymes
PLoS One, 11 (3), e1004834

Publications 2015

Chon NL, Osterberg JR, Henderson J, Khan HMReuter N, Knight JD, Lin H (2015)
Membrane Docking of the Synaptotagmin 7 C2A Domain: Computation Reveals Interplay between Electrostatic and Hydrophobic Contributions
Biochemistry, 54 (37), 5696-711
PubMed 26333120

Publications 2014

Budnjo A, Narawane S, Grauffel C, Schillinger AS, Fossen T, Reuter N, Haug BE (2014)
Reversible ketomethylene-based inhibitors of human neutrophil proteinase 3
J Med Chem, 57 (22), 9396-408
PubMed 25365140

Fuglebakk ETiwari SPReuter N (2014)
Comparing the intrinsic dynamics of multiple protein structures using elastic network models
Biochim Biophys Acta, 1850 (5), 911-22
PubMed 25267310

Grauffel C, Stote RH, Dejaegere A (2014)
Molecular dynamics for computational proteomics of methylated histone H3
Biochim Biophys Acta, 1850 (5), 1026-40
PubMed 25240462

Myklebust LM, Van Damme P, Støve SI, Dörfel MJ, Abboud A, Kalvik TV, Grauffel C, Jonckheere V, Wu Y, Swensen J, Kaasa H, Liszczak G, Marmorstein R, Reuter N, Lyon GJ, Gevaert K, Arnesen T(2014)
Biochemical and cellular analysis of Ogden syndrome reveals downstream Nt-acetylation defects
Hum Mol Genet, 24 (7), 1956-76
PubMed 25489052

Narawane S, Budnjo A, Grauffel C, Haug BE, Reuter N (2014)
In silico design, synthesis, and assays of specific substrates for proteinase 3: influence of fluorogenic and charged groups
J Med Chem, 57 (3), 1111-5
PubMed 24397704

Perica T, Kondo Y, Tiwari SP, McLaughlin SH, Kemplen KR, Zhang X, Steward A, Reuter N, Clarke J, Teichmann SA (2014)
Evolution of oligomeric state through allosteric pathways that mimic ligand binding
Science, 346 (6216), 1254346
PubMed 25525255

Schillinger AS, Grauffel CKhan HM, Halskau O, Reuter N (2014)
Two homologous neutrophil serine proteases bind to POPC vesicles with different affinities: When aromatic amino acids matter
Biochim Biophys Acta, 1838 (12), 3191-202
PubMed 25218402

Taxt AM, Diaz Y, Bacle A, Grauffel C, Reuter N, Aasland R, Sommerfelt H, Puntervoll P (2014)
Characterization of immunological cross-reactivity between enterotoxigenic Escherichia coli heat-stable toxin and human guanylin and uroguanylin
Infect Immun, 82 (7), 2913-22
PubMed 24778111

Tiwari SPFuglebakk E, Hollup SM, Skjærven L, Cragnolini T, Grindhaug SH, Tekle KM, Reuter N (2014)
WEBnm@ v2.0: Web server and services for comparing protein flexibility
BMC Bioinformatics, 15, 427
PubMed 25547242

Yang B, Pu M, Khan HM, Friedman L, Reuter N, Roberts MF, Gershenson A (2014)
Quantifying transient interactions between Bacillus phosphatidylinositol-specific phospholipase-C and phosphatidylcholine-rich vesicles
J Am Chem Soc, 137 (1), 14-7
PubMed 25517221

Publications 2013

Cheng J, Karri S, Grauffel C, Wang F, Reuter N, Roberts MF, Wintrode PL, Gershenson A (2013)
Does changing the predicted dynamics of a phospholipase C alter activity and membrane binding?
Biophys J, 104 (1), 185-95
PubMed 23332071

Fuglebakk EReuter N, Hinsen K (2013)
Evaluation of Protein Elastic Network Models Based on an Analysis of Collective Motions
J Chem Theory Comput, 9 (12), 5618-28
PubMed 26592296

Grauffel C, Yang B, He T, Roberts MF, Gershenson A, Reuter N (2013)
Cation-π interactions as lipid-specific anchors for phosphatidylinositol-specific phospholipase C
J Am Chem Soc, 135 (15), 5740-50
PubMed 23506313

Parulek J, Turkay C, Reuter N, Viola I (2013)
Visual cavity analysis in molecular simulations
BMC Bioinformatics, 14 Suppl 19, S4
PubMed 24564409

Publications 2012

Bouayad D, Pederzoli-Ribeil M, Mocek J, Candalh C, Arlet JB, Hermine O, Reuter N, Davezac N, Witko-Sarsat V (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
J Biol Chem, 287 (40), 33812-25
PubMed 22846997

Fuglebakk E, Echave J, Reuter N (2012)
Measuring and comparing structural fluctuation patterns in large protein datasets
Bioinformatics, 28 (19), 2431-40
PubMed 22796957

Grauffel C, Abboud A, Liszczak G, Marmorstein R, Arnesen T, Reuter N (2012)
Specificity and versatility of substrate binding sites in four catalytic domains of human N-terminal acetyltransferases
PLoS One, 7 (12), e52642
PubMed 23285125

Romanowska J, Reuter N, Trylska J (2012)
Comparing aminoglycoside binding sites in bacterial ribosomal RNA and aminoglycoside modifying enzymes
Proteins, 81 (1), 63-80
PubMed 22907688

Skjaerven L, Muga A, Reuter N, Martinez A (2012)
A dynamic model of long-range conformational adaptations triggered by nucleotide binding in GroEL-GroES
Proteins, 80 (10), 2333-46
PubMed 22576372

Waheed Q, Tjörnhammar R, Edholm O (2012)
Phase transitions in coarse-grained lipid bilayers containing cholesterol by molecular dynamics simulations
Biophys J, 103 (10), 2125-33
PubMed 23200046

Publications 2011

Kantari C, Millet A, Gabillet J, Hajjar E, Broemstrup T, Pluta P, Reuter N, Witko-Sarsat V (2011)
Molecular analysis of the membrane insertion domain of proteinase 3, the Wegener’s autoantigen, in RBL cells: implication for its pathogenic activity
J Leukoc Biol, 90 (5), 941-50
PubMed 21821719

Skjaerven L, Grant B, Muga A, Teigen K, McCammon JA, Reuter N, Martinez A (2011)
Conformational sampling and nucleotide-dependent transitions of the GroEL subunit probed by unbiased molecular dynamics simulations
PLoS Comput Biol, 7 (3), e1002004
PubMed 21423709

Skjaerven L, Martinez A, Reuter N (2011)
Principal component and normal mode analysis of proteins; a quantitative comparison using the GroEL subunit
Proteins, 79 (1), 232-43
PubMed 21058295

Skjaerven L, Reuter N, Martinez A (2011)
Dynamics, flexibility and ligand-induced conformational changes in biological macromolecules: a computational approach
Future Med Chem, 3 (16), 2079-100
PubMed 22098354

Waheed Q, Edholm O (2011)
Quantum Corrections to Classical Molecular Dynamics Simulations of Water and Ice
J Chem Theory Comput, 7 (9), 2903-9
PubMed 26605479

Publications 2010

Broemstrup T, Reuter N (2010)
How does proteinase 3 interact with lipid bilayers?
Phys Chem Chem Phys, 12 (27), 7487-96
PubMed 20532386

Broemstrup T, Reuter N (2010)
Molecular dynamics simulations of mixed acidic/zwitterionic phospholipid bilayers
Biophys J, 99 (3), 825-33
PubMed 20682260

Hajjar E, Broemstrup T, Kantari C, Witko-Sarsat V, Reuter N (2010)
Structures of human proteinase 3 and neutrophil elastase–so similar yet so different
FEBS J, 277 (10), 2238-54
PubMed 20423453

Witko-Sarsat V, Mocek J, Bouayad D, Tamassia N, Ribeil JA, Candalh C, Davezac N, Reuter N, Mouthon L, Hermine O, Pederzoli-Ribeil M, Cassatella MA (2010)
Proliferating cell nuclear antigen acts as a cytoplasmic platform controlling human neutrophil survival
J Exp Med, 207 (12), 2631-45
PubMed 20975039

Witko-Sarsat V, Reuter N, Mouthon L (2010)
Interaction of proteinase 3 with its associated partners: implications in the pathogenesis of Wegener’s granulomatosis
Curr Opin Rheumatol, 22 (1), 1-7
PubMed 19881350

Publications 2009

Hajjar E, Dejaegere A, Reuter N (2009)
Challenges in pKa predictions for proteins: the case of Asp213 in human proteinase 3
J Phys Chem A, 113 (43), 11783-92
PubMed 19780520

Skjaerven L, Hollup SM, Reuter N (2009)
Normal mode analysis for proteins
Theochem-J. Mol. Struct., 898 (1-3), 42-48

Waheed Q, Edholm O (2009)
Undulation contributions to the area compressibility in lipid bilayer simulations
Biophys J, 97 (10), 2754-60
PubMed 19917229

Publications 2008

Hajjar E, Mihajlovic M, Witko-Sarsat V, Lazaridis T, Reuter N (2008)
Computational prediction of the binding site of proteinase 3 to the plasma membrane
Proteins, 71 (4), 1655-69
PubMed 18076025

Publications 2007

Daae Lampe O, Viola I, Reuter N, Hauser H (2007)
Two-level approach to efficient visualization of protein dynamics
IEEE Trans Vis Comput Graph, 13 (6), 1616-23
PubMed 17968117

Hajjar E, Korkmaz B, Reuter N (2007)
Differences in the substrate binding sites of murine and human proteinase 3 and neutrophil elastase
FEBS Lett, 581 (29), 5685-90
PubMed 18023421

Lampe OD, Viola I, Reuter N, Hauser H (2007)
Two-level approach to efficient visualization of protein dynamics
IEEE Trans. Vis. Comput. Graph., 13 (6), 1616-1623

Skjaerven L, Jonassen I, Reuter N (2007)
TMM@: a web application for the analysis of transmembrane helix mobility
BMC Bioinformatics, 8, 232
PubMed 17601351

Publications 2006

Brillard-Bourdet M, Hamdaoui A, Hajjar E, Boudier C, Reuter N, Ehret-Sabatier L, Bieth JG, Gauthier F (2006)
A novel locust (Schistocerca gregaria) serine protease inhibitor with a high affinity for neutrophil elastase
Biochem J, 400 (3), 467-76
PubMed 16839309

Hajjar E, Korkmaz B, Gauthier F, Brandsdal BO, Witko-Sarsat V, Reuter N (2006)
Inspection of the binding sites of proteinase3 for the design of a highly specific substrate
J Med Chem, 49 (4), 1248-60
PubMed 16480262

Korkmaz B, Hajjar E, Kalupov T, Reuter N, Brillard-Bourdet M, Moreau T, Juliano L, Gauthier F (2006)
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
J Biol Chem, 282 (3), 1989-97
PubMed 17088257

Rastogi S, Reuter N, Liberles DA (2006)
Evaluation of models for the evolution of protein sequences and functions under structural constraint
Biophys Chem, 124 (2), 134-44
PubMed 16837122

Publications 2005

Dublet B, Ruello A, Pederzoli M, Hajjar E, Courbebaisse M, Canteloup S, Reuter N, Witko-Sarsat V (2005)
Cleavage of p21/WAF1/CIP1 by proteinase 3 modulates differentiation of a monocytic cell line. Molecular analysis of the cleavage site
J Biol Chem, 280 (34), 30242-53
PubMed 15975933

Hollup SM, Salensminde G, Reuter N (2005)
WEBnm@: a web application for normal mode analyses of proteins
BMC Bioinformatics, 6, 52
PubMed 15762993

Publications 2004

Hinsen K, Reuter N, Navaza J, Stokes DL, Lacapère JJ (2004)
Normal mode-based fitting of atomic structure into electron density maps: application to sarcoplasmic reticulum Ca-ATPase
Biophys J, 88 (2), 818-27
PubMed 15542555

Publications 2003

Agasøster AV, Halskau Ø, Fuglebakk E, Frøystein NA, Muga A, Holmsen H, Martínez A (2003)
The interaction of peripheral proteins and membranes studied with alpha-lactalbumin and phospholipid bilayers of various compositions
J Biol Chem, 278 (24), 21790-7
PubMed 12660251

Reuter N, Hinsen K, Lacapère JJ (2003)
Transconformations of the SERCA1 Ca-ATPase: a normal mode study
Biophys J, 85 (4), 2186-97
PubMed 14507684

Publications 2002

Iversen H, Fuglebakk E, Holmsen H, Fukami MH (2002)
Identification of minor metabolites of phospholipid signal molecules in [(32)P]P(i)-labelled platelets
Platelets, 13 (5-6), 279-84
PubMed 12189013

Schöneboom JC, Lin H, Reuter N, Thiel W, Cohen S, Ogliaro F, Shaik S (2002)
The elusive oxidant species of cytochrome P450 enzymes: characterization by combined quantum mechanical/molecular mechanical (QM/MM) calculations
J Am Chem Soc, 124 (27), 8142-51
PubMed 12095360