CBU

2024

85. Model mechanism for lipid uptake by the human STARD2/PC-TP phosphatidylcholine transfer protein.
Talandashti R, Moqadam M, Reuter N*. J Phys Chem Lett. 2024 15(32):8287–8295. 10.1021/acs.jpclett.4c01743

84. Expression and purification of human neutrophil proteinase 3 from insect cells and characterization of ligand binding.
Khorsand F, Haug BE, Kursula I, Reuter N, Brenk R*. PLoS One. 2024 19(6):e0294827. 10.1371/journal.pone.0294827

83. A membrane-assisted mechanism for the release of ceramide from the CERT START domain.
Moqadam M, Gartan P, Talandashti R, Chiapparino A, Titeca K, Gavin AC, Reuter N*. J Phys Chem B. 2024 128(26):6338-6351. 10.1021/acs.jpcb.4c02398

82. Phospholipid membrane interactions of model Ac-WL-X-LL-OH peptides investigated by solid-state nuclear magnetic resonance.
Alsaker NE*, Halskau Ø, Haug BE, Reuter N, Nerdal W. Membranes (Basel). 2024 14(5). 10.3390/membranes14050105

81. Membrane specificity of the human cholesterol transfer protein STARD4.
Talandashti R, van Ek L, Gehin C, Xue D, Moqadam M, Gavin AC, Reuter N*. J Mol Biol. 2024 436(11):168572. 10.1016/j.jmb.2024.168572

80. Overlay databank unlocks data-driven analyses of biomolecules for all.
Kiirikki AM, Antila HS, Bort LS, Buslaev P, Favela-Rosales F, Ferreira TM, Fuchs PFJ, Garcia-Fandino R, Gushchin I, Kav B, Kučerka N, Kula P, Kurki M, Kuzmin A, Lalitha A, Lolicato F, Madsen JJ, Miettinen MS, Mingham C, Monticelli L, Nencini R, Nesterenko AM, Piggot TJ, Piñeiro Á, Reuter N, Samantray S, Suárez-Lestón F, Talandashti R, Ollila OHS. Nat Commun. 2024 15(1). 10.1038/s41467-024-45189-z

79. Investigating polypharmacology through targeting known human neutrophil elastase inhibitors to proteinase 3.
Gartan P, Khorsand F, Mizar P, Vahokovski JI, Cervantes LF, Haug BE, Brenk R, Brooks CL 3rd*, Reuter N*. J Chem Inf Model. 2024 64(3). 10.1021/acs.jcim.3c01949

2022

78. Dissecting peripheral protein-membrane interfaces.
Tubiana T, Sillitoe I, Orengo C, Reuter N*. PLoS Comp Biol. 2022 18(12): e1010346. 10.1371/journal.pcbi.1010346

77. Phosphatidylcholine cation-tyrosine π complexes: motifs for membrane binding by a bacterial phospholipase C.
Roberts MF*, Gershenson A, Reuter N. Molecules. 2022 27(19), 6184. 10.3390/molecules27196184

76. Standard binding free energy and the membrane desorption mechanism for a phospholipase C.
Moutoussamy EE, Khan HM, Roberts MF, Gershenson A, Chipot C, Reuter N*. J Chem Inf Model. 2022 62(24): 6602–6613. 10.1021/acs.jcim.1c01543

75. Specificity of Loxosceles α clade phospholipase D enzymes for choline-containing lipids: role of a conserved aromatic cage.
Moutoussamy EE, Waheed Q, Binford GJ, Khan HM, Moran SM, Eitel AR, Cordes MHJ, Reuter N*. PLoS Comp Biol. 2022. 10.1371/journal.pcbi.1009871

74. PDBe-KB: collaboratively defining the biological context of structural data.
PDBe-KB consortium. Nucleic Acids Res. 2022 50(D1):D534-D542. 10.1093/nar/gkab988

2021

73. Phospholipids in motion: high-resolution 31P NMR field cycling studies.
Roberts MF*, Cai J, Natarajan S V, Khan HM, Reuter N, Gershenson A, Redfield AG. J Phys Chem B. 2021 125(31):8827-8838. 10.1021/acs.jpcb.1c02105

72. •• Membrane models for molecular simulations of peripheral membrane proteins (review article).
Moqadam M, Tubiana T, Moutoussamy EE & Reuter N*. Advances in Physics: X. 2021 6:1. 10.1080/23746149.2021.1932589

71. Martini 3: a general purpose force field for coarse-grained molecular dynamics.
Souza PCT, Alessandri R, Barnoud J, Thallmair S, Faustino I, Grünewald F, Patmanidis I, Abdizadeh H, Bruininks BMH, Wassenaar TA, Kroon PC, Melcr J, Nieto V, Corradi V, Khan HM, Domański J, Javanainen M, Martinez-Seara H, Reuter N, Best RB, Vattulainen I, Monticelli L, Periole X, Tieleman DP, de Vries AH, Marrink SJ*. Nat Methods. 2021 18(4):382-388. 10.1038/s41592-021-01098-3

2020

70. Classification and phylogeny for the annotation of novel eukaryotic GNAT acetyltransferases.
Krtenic B, Drazic A, Arnesen T, Reuter N*. PLoS Comp Biol. 2020 16(12): e1007988. 10.1371/journal.pcbi.1007988

69. Visual exploration of large normal mode spaces to study protein flexibility.
Bédoucha P, Reuter N, Hauser H, Byška J*. Computers and Graphics. 2020 90:73-83. 10.1016/j.cag.2020.05.025;

68. Dynamics-function relationship in the catalytic domains of N-terminal acetyltransferases.
Abboud A, Bédoucha P, Byška J, Arnesen T, Reuter N*. Comput Struct Biotechnol J. 2020 18:532-547. 10.1016/j.csbj.2020.02.017

67. Capturing choline-aromatics cation-π interactions in the MARTINI force field.
Khan HM*, Souza PCT, Thallmair S, Barnoud J, de Vries AH, Marrink SJ, Reuter N*. J Chem Theor Comput. 2020 16(4):2550–2560. 10.1021/acs.jctc.9b01194

66. The Arabidopsis (ASHH2) CW domain binds monomethylated K4 of the histone H3 tail through conformational selection.
Dobrovolska O, Brilkov M, Madeleine N, Ødegård-Fougner Ø, Strømland Ø, Martin SR, De Marco V, Christodoulou E, Teigen K, Isaksson J, Underhaug J, Reuter N, Aalen RB, Aasland R, Halskau Ø*. FEBS J. 2020 epub ahead of print. 10.1111/febs.15256

2019

65. 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.
Waheed Q, Khan HM, He T, Roberts M, Gershenson A, Reuter N*. J Phys Chem Lett. 2019 10(14):3972-3977. 10.1021/acs.jpclett.9b01639

64. Peptidomimetic inhibitors targeting the membrane-binding site of the neutrophil proteinase 3.
Maximova K, Reuter N, Trylska J*. BBA Biomemb. 2019 1861(8):1502-1509. 10.1016/j.bbamem.2019.06.009

63. Cation‐π interactions between methylated ammonium groups and tryptophan in the CHARMM36 additive force field.
Khan HM*, MacKerell AD, Reuter N*. J Chem Theor Comput. 2019 15:7-12. 10.1021/acs.jctc.8b00839

2018

62. A model for hydrophobic protrusions on peripheral membrane proteins.
Fuglebakk E*, Reuter N*. PLoS Comp Biol. 2018 14(7):e1006325. 10.1371/journal.pcbi.1006325

61. •• Search and subvert: minimalist bacterial phosphatidylinositol-specific phospholipase C enzymes.
Roberts MF, Khan HM, Goldstein R, Reuter N*, Gershenson A*. Chem Rev. 2018 118: 8435-8473. 10.1021/acs.chemrev.8b00208

60. •• Conservation of intrinsic dynamics in proteins-what have computational models taught us?
Tiwari SP, Reuter N*. Curr Op Struct Biol. 2018 50:75-81. 10.1016/j.sbi.2017.12.001

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

2017

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

57. Molecular determinants of the N-terminal acetyltransferase Naa60 anchoring to the Golgi membrane.
Aksnes H, Goris M, Strømland Ø, Drazic A, Waheed Q, Reuter N, Arnesen T. J Biol Chem. 2017 292(16):6821-6837. 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.
Khan HM, Grauffel C, Broer R, MacKerell AD, Havenith RWA, Reuter N*. J Chem Theory Comput. 2016 12(11):5585-5595. 10.1021/acs.jctc.6b00654

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

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

53. Proteinase 3 is a phosphatidylserine binding protein which affects the production and function of microvesicles.
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*. J Biol Chem. 2016 291(20):10476-89. 10.1074/jbc.M115.698639

2015

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

51. Biochemical and cellular analysis of Ogden syndrome reveals downstream N-acetylation defects.
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*. 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.
Fuglebakk E, Tiwari SP, Reuter N*. 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.
Yang B, Pu M, Khan HM, Friedman L, Reuter N, Roberts MF, Gershenson A*. 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.
Tiwari SP, Fuglebakk E*, Hollup SM, Skjaerven L, Cragnolini T, Grindhaug SH, Tekle KM, Reuter N*. BMC Bioinformatics. 2014 15: 6597. 10.1186/s12859-014-0427-6

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

46. Reversible ketomethylene-based inhibitors of human neutrophil proteinase 3.
Budnjo A, Narawane S, Grauffel C, Schillinger AS, Fossen T, Reuter N*, Haug BE*. 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.
Schillinger AS, Grauffel C, Khan HM, Halskau O, Reuter N*. 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.
Taxt AM, Diaz Y, Bacle A, Grauffel C, Reuter N, Aasland R, Sommerfelt H, Puntervoll P*. 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.
Narawane S, Budnjo A, Grauffel C, Haug BE*, Reuter N*. 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.
Fuglebakk E*, Reuter N, Hinsen K*. Journal of Chemical Theory and Computation. 2013 9(12): 5618–5628. 10.1021/ct400399x

41. Visual cavity analysis in molecular simulations.
Parulek J*, Turkay C, Reuter N, Viola I. 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.
Grauffel C, Yang B, He T, Roberts MF, Gershenson A, Reuter N*. 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?
Cheng J, Karri S, Grauffel C, Wang F, Reuter N, Roberts MF, Wintrode PL, Gershenson A*. 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.
Romanowska J, Reuter N, Trylska J*. 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.
Grauffel C, Abboud A, Liszczak G, Marmorstein R, Arnesen T, Reuter N*. 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.
Bouayad D, Pederzoli-Ribeil M, Mocek J, Candalh C, Arlet J-B, Hermine O, Reuter N, Davezac N, Witko-Sarsat V*, Journal of Biological Chemistry. 2012 287, 33812-33825. 10.1074/jbc.M112.367839

35. Measuring and comparing structural fluctuation patterns in large protein datasets.
Fuglebakk E, Echave J, Reuter N*. 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.
Skjaerven L*, Muga A, Reuter N, Martinez A. 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.
Skjaerven L*, Reuter N, Martinez A. Future Medicinal Chemistry. 2011 3(16), 2079-2100. 10.4155/fmc.11.159

32. Molecular analysis of the membrane insertion domain of proteinase 3, the Wegener’s autoantigen, in RBL cells: implication for its pathogenic activity.
Kantari C, Millet A, Gabillet J, Hajjar E, Broemstrup T, Pluta P, Reuter N, Witko-Sarsat V*. Journal of Leukocyte Biology. 2011 90(5), 941-50. 10.1189/jlb.1210695

31. Conformational sampling and nucleotide-dependent transitions of the GroEL subunit probed by molecular dynamics simulations.
Skjaerven L, Grant B, Teigen K, McCammon A, Reuter N, Martinez A*. PLoS Computational Biology. 2011 7(3):e1002004. 10.1371/journal.pcbi.1002004

30. Exploring the factors determining the dynamics of different protein folds.
Hollup SM, Fuglebakk E, Taylor WR, Reuter N*. Protein Science. 2011 20(1), 197-209. 10.1002/pro.558

29. Principal component and normal mode analysis of proteins; a quantitative comparison using the GroEL subunit.
Skjaerven L, Martinez A, Reuter N*. Proteins: Structure, Function and Bioinformatics. 2011 79(1), 232-43. 10.1002/prot.22875

2010

28. Proliferating cell nuclear antigen acts as a cytoplasmic platform controlling human neutrophil survival.
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 M. Journal of Experimental Medicine. 2010 207(12), 2631-45. 10.1084/jem.20092241

27. How does proteinase 3 interact with lipid bilayers?
Broemstrup T, Reuter N. Physical Chemistry Chemical Physics. 2010 12, 7487-96. 10.1039/B924117E

26. Molecular dynamics simulations of mixed acidic/zwitterionic phospholipid bilayers.
Broemstrup T, Reuter N. Biophysical Journal. 2010 99(3), 825-33. 10.1016/j.bpj.2010.04.064

25. •• Structures of human proteinase 3 and neutrophil elastase–so similar yet so different.
Hajjar E, Broemstrup T, Kantari C, Witko-Sarsat V, Reuter N. Febs Journal. 2010 277, 2238-54. 10.1111/j.1742-4658.2010.07659.x

24. •• Interaction of proteinase 3 with its associated partners: implications in the pathogenesis of Wegener’s granulomatosis.
Witko-Sarsat V, Reuter N, Mouthon L. Current Opinion in Rheumathology. 2010 22(1),1-7. 10.1097/BOR.0b013e3283331594

2009

23. Challenges in pKa predictions for proteins: the case of Asp213 in human proteinase 3.
Hajjar E, Dejaegere A, Reuter N. J Phys Chem A. 2009 113, 11783-92. 10.1021/jp902930u

22. •• Normal mode analysis for proteins.
Skjaerven L, Hollup SM, Reuter N. Theochem: Journal of Molecular Structure. 2009 898(1-3), 42-48. 10.1016/j.theochem.2008.09.024

1999-2008

21. Computational prediction of the binding of Proteinase3 to lipid bilayers.
Hajjar E, Mihajlovic M, Witko-Sarsat V, Lazaridis T, Reuter N. Proteins: Structure, Function and Bioinformatics. 2008 71(4): 1655-69. 10.1002/prot.21853

20. Differences in the substrate binding sites of murine and human proteinase 3 and neutrophil elastase.
Hajjar E, Korkmaz B, Reuter N. FEBS Letters. 2007 581(29): 5685-5690. 10.1016/j.febslet.2007.11.029

19. Two-level approach to efficient visualization of protein dynamics.
Daae Lampe O, Viola I, Reuter N, Hauser H. IEEE Transactions on Visualization and Computer Graphics. 2007 13(6): 1616-23. 10.1109/TVCG.2007.70517

18. TMM@: a web application for the analysis of transmembrane helix mobility.
Skjærven L, Jonassen I, Reuter N. BMC Bioinformatics. 2007 8, 232. 10.1186/1471-2105-8-232

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.
Korkmaz B, Hajjar E, Kalupov T, Reuter N, Brillard-Bourdet M, Moreau T, Juliano L, Gauthier F. Journal of Biological Chemistry. 2006 282(3), 1989-1997. 10.1074/jbc.M608700200

16. A novel locust (Schistocerca gregaria) serine protease inhibitor with a high affinity for neutrophil elastase.
Brillard-Bourdet M, Hamdaoui A, Hajjar E, Boudier C, Reuter N, Ehret-Sabatier L, Bieth JG, Gauthier F. Biochemical Journal. 2006 400(3), 467-7. 10.1042/BJ20060437

15. Evaluation of models for the evolution of protein sequences and functions under structural constraint.
Rastogi S, Reuter N, Liberles D. Biophysical Chemistry. 2006124(2), p.134-44. 10.1016/j.bpc.2006.06.008

14. Inspection of the binding sites of proteinase3 for the design of a highly specific substrate.
Hajjar E, Korkmaz B, Brandsdal BO, Witko-Sarsat V, Reuter N. Journal of Medicinal Chemistry. 2006 49(4), p.1248-60. 10.1021/jm051018t

13. Cleavage of p21/WAF1/CIP1 by proteinase3 modulates differentiation of a monocytic cell line: molecular analysis of the cleavage site.
Dublet B, Ruello A, Pederzoli M, Hajjar E, Courbebaisse M, Canteloup S, Reuter N, Witko-Sarsat V. Journal of Biological Chemistry. 2005 280(34), p.30242-30253. 10.1074/jbc.M414609200

12. WEBnm@: a web application for normal mode analysis of proteins.
Hollup SM, Sælensminde G, Reuter N. BMC Bioinformatics. 2005 6(1): 52. 10.1186/1471-2105-6-52

11. Normal mode based fitting of atomic structure into electron density maps: application to SR Ca-ATPase.
Hinsen K, Reuter N, Navaza J, Stokes DL, Lacapère J-J. Biophysical Journal. 2005 vol 88, p. 818-827. 10.1529/biophysj.104.050716

10. Transconformations of the SERCA1 Ca-ATPase: a normal mode study.
Reuter N, Hinsen K, Lacapère J-J. Biophysical Journal. 2003 vol 85, p. 2186-2197. 10.1016/S0006-3495(03)74644-X

9. •• Orexins and their receptors: role in peripheral tissues.
Voisin T, Rouet-Benzineb P, Reuter N, Laburthe M. Cellular and Molecular Life Sciences. 2003 vol 60, n° 1, p. 72-87. Review. 10.1007/s000180300005

8. The elusive oxidant species of cytochrome P450 enzymes: characterization by combined quantum mechanical/molecular mechanical (QM/MM) calculations.
Schöneboom J, Lin H, Reuter N, Thiel W, Cohen S, Ogliaro F, Shaik S. Journal of the American Chemical Society. 2002 vol. 124, n° 27, p.8142-8151. 10.1021/ja026279w

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.
Reuter N, Lin H, Thiel W. Journal of Physical Chemistry B. 2001 vol. 106, n°24, p. 6310-6321. 10.1021/jp014476w

6. The vibrational overtones of SiH₄ isotopomers: experimental wavenumbers, assignment, ab initio dipole moment surfaces and intensities.
Lin H, He S-G, Wang X-G, Yuan L-F, Burger H, D’Eu J-F, Reuter N, Thiel W. Physical Chemistry Chemical Physics. 2001 vol. 3, n° 17, p. 3506-3517. 10.1039/B104487G

5. The search for a new model structure of b-factor XIIa.
Henriques ES, Melo A, Gomes JANF, Ramos MJ, Floriano WB, Nascimento MAC, Reuter N, Maigret B. Journal of Computer Aided Molecular Design. 2001 vol. 15, n° 4, p. 309-322. 10.1023/A:1011128521816

4. Calibration of the quantum/classical hamiltonian in semi-empirical QM/MM AM1 and PM3 methods.
Luque FJ, Reuter N, Cartier A, Ruiz-López MF. Journal of Physical Chemistry A. 2000 vol. 104, n° 46, p. 10923-10931. 10.1021/jp001974g

3. Frontier bonds in QM/MM methods: A comparison of different approaches.
Reuter N, Dejaegere A, Maigret B, Karplus M. Journal of Physical Chemistry A. 2000 vol. 104, n° 8, p.1720-1735. 10.1021/jp9924124

2. Theoretical study of arginine-carboxylate interactions.
Melo A, Ramos MJ, Floriano WB, Gomes JANF, Leao JFR, Magalhaes AL, Maigret B, Nascimento MAC, Reuter N. Journal of Molecular Structure (Theochem). 1999 vol. 463, n° 1-2, p. 81-90. 10.1016/S0166-1280(98)00396-0

1. Modelling enzyme-inhibitor interactions in serine proteases.
Ramos MJ, Melo A, Henriques ES, Gomes JANF, Reuter N, Maigret B, FIoriano WB, Nascimento MAC. International Journal of Quantum Chemistry. 1999 vol. 74, n° 3, p. 299–314. 10.1002/(SICI)1097-461X(1999)74:3<299::AID-QUA3>3.0.CO;2-K