Publications

Recent publications
N=105 incl. 4 in review; 4446 citations, h-index 40 (Google scholar)

105. Jussupow A, Kaila VRI* (2022) Effective Molecular Dynamics from Neural-Network Based Structure Prediction Models (in review) [Full Text]

104. Saura P, Riepl D, Frey DM, Wikström M, Kaila VRI* (2022). Electric Fields Control Water-Gated Proton Transfer in Cytochrome c Oxidase.  Proc. Natl. Acad. Sci. USA 119(38):e2207761119. [Full Text]

103. John J, Aurelius O, Srinivas V, Saura P, Kim IS, Bhowmick A, Simon PS, Dasgupta M, Pham C, Gul S, Sutherlin KD, Aller P, Butryn A, Orville AM, Cheah MH, Owada S, Tono K, Fuller FD, Batyuk A, Brewster AS, Sauter NK, Yachandra VK, Yano J, Kaila VRI, Kern J, Lebrette H, Högbom M. (2022) Redox-controlled reorganization and flavin strain within the ribonucleotide reductase R2b-NrdI complex monitored by serial femtosecond crystallography. eLife 11: e79226. [Full Text]

102. Allgöwer F, Gamiz-Hernandez A.P., Rurtherford A.W., Kaila VRI* (2022) Molecular Principles of Redox-Coupled Protonation Dynamics in Photosystem II.
J. Am. Chem. Soc. 2022, 144(16): 7171–7180.  [Full Text]

101. Fantuzzi A, Allgöwer F, Baker H, McGuire G, Kii Teh W, Gamiz-Hernandez AP, Kaila VRI*, Rutherford AW (2022) Bicarbonate-controlled reduction of oxygen by the QA semiquinone in Photosystem II. Proc. Natl. Acad. Sci. USA 119(6):e2116063119. [Full Text]

100. Mühlbauer ME, Gamiz-Hernandez AP, Kaila, VRI* (2021) Functional dynamics of an ancient membrane-bound hydrogenase. J. Am. Chem. Soc. 143(49):20873-20883. [Full Text]

99. Kaila VRI* (2021). Resolving Chemical Dynamics in Biological Energy Conversion: Long-range Proton-Coupled Electron Transfer in Respiratory Complex I. Acc. Chem. Res.  54(24):4462-4473. [Full Text]

98. Di Trani J, Moe A, Riepl D, Saura P, Kaila VRI, Brzezinski P, Rubinstein JL (2022). Structural basis of mammalian Complex IV inhibition by steroids.  Proc. Natl. Acad. Sci. USA 19(30): e2205228119. [Full Text]

97. Jussupow A, Lopez A, Baumgart M, Mader S, Sattler M, Kaila VRI* (2022) Extended conformational states dominate the Hsp90 chaperone dynamics. J. Biol. Chem 298(7):102101.  [Full Text]

96. Melse O, Cho WY, Wu T, Antes I, Kaila VRI*, Sieber V, EnzymeMatch: Identification of Enzymes Capable of Catalyzing Target Reactions using Interaction Pattern Matching. (in review).

95.  Melse O, Antes I, Kaila VRI, Zacharias, M. Benchmarking Biomolecular Force Field-based Zn2+ Models for Mono- and Bimetallic Ligand Binding Sites. (in review).

94. Auman D, Ecker F, Mader SL, Dorst KM, Bräuer A, Widmalm G, Groll M, Kaila VRI*. (2022) Peroxy-intermediate drives carbon bond activation in the dioxygenase AsqJ. J Am Chem Soc. 144(34):15622-15632. [Full Text]

93. Röpke M, Riepl D, Di Luca A, Saura P, Mühlbauer M, Jussupow A, Gamiz-Hernandez AP, Kaila VRI* (2021) Deactivation blocks proton pathways in the mitochondrial complex I.
Proc. Natl. Acad. Sci. USA 118(29):e2019498118. [Full Text]

92.  Baumgart M, Röpke M, Mühlbauer ME, Asami S, Mader S, Fredriksson K, Groll M, Gamiz-Hernandez AP, Kaila VRI* (2021) Design of Buried Charged Networks in Artificial Proteins. Nature Communications 12: 1895. [Full Text]

91. Kaila VRI*, Wikström M (2021) Architecture of Bacterial Respiratory Chains.
Nature Rev Microbiol 19: 319-330.  [Full Text]

90. Röpke M, Saura P, Riepl D, Pöverlein M, Kaila VRI* (2020) Functional water-wires catalyze long-range proton pumping in the mammalian respiratory complex I.
J Am Chem Soc 142:21758-21766. [Full Text]

89. Kriebisch BAK, Jussupow A, Bergmann AM, Kohler F, Dietz H, Kaila VRI, Boekhoven J (2020) Reciprocal Coupling in Chemically Fueled Assembly: A Reaction Cycle Regulates Self-Assembly and Vice Versa. J Am Chem Soc 142(49):20837-20844. [Full Text]

88. Bridges HR, Fedor JG, Blaza JN, Di Luca A, Jussupow A, Jarman OD, Wright J, Agip ANA, Gamiz-Hernandez AP, Roessler MM, Kaila VRI*, Hirst J (2020) Structure of inhibitor-bound mammalian complex I, Nature Comms, 5261: 11, 1–11. [Full Text]

87. Johansson MP, Niederegger L; Rauhalahti M; Hess CR; Kaila VRI* (2021) Dispersion-Forces Drive Water Oxidation in Molecular Ruthenium Catalysts. RSC Advances 11, 425-432. [Full Text]

86. Di Luca A, Kaila VRI* (2021) Molecular strain in the active/deactive-transition modulates domain coupling in respiratory complex I. Biochim Biophys Acta – Bioenerg 1862:148382. [Full Text]

85. Wild R, Di Luca A, Bisha I, Kaila VRI* (2021) Ligand-dependent structural dynamics drives conformational switching in the human serotonin transporter (in review).

84. Farinelli G, Di Luca A, Kaila VRI, MacLachlan MJ, Tiraferri A (2020), Fe-chitosan complexes for oxidative degradation of emerging contaminants in water: Structure, activity, and reaction mechanism. J. Hazard Mater. 124662.  [Full Text]

83. Mühlbauer ME, Saura P, Nuber F, Di Luca A, Friedrich T, Kaila VRI* (2020) Water-gated proton transfer dynamics in respiratory complex I. J Am Chem Soc 142, 13718-13728. [Full Text]

82. Bräuer A, Zhou Q, Grammbitter GLC, Schmalhofer M, Kaila VRI, Bode HB, Groll M (2020) Structural Snapshots of the Minimal PKS System Responsible for Octaketide Biosynthesis. Nature Chemistry 12, 755-763. [Full Text]

81. Schuller JM, Saura P, Thiemann J, Schuller S, Gamiz-Hernandez AP, Kurisu G, Nowaczyk MM, Kaila VRI* (2020) Redox-Coupled Proton Pumping Drives Carbon Concentration in the Photosynthetic Complex I, Nature Comms 11, 494: 1-7; [Full Text]

80. Mader SL, Lopez A, Lawatscheck J, Luo Q, Rutz DA, Gamiz-Hernandez AP, Sattler M, Buchner J, Kaila VRI* (2020) Conformational dynamics modulate the catalytic activity of the molecular chaperone Hsp90. Nature Comms 11: 11410; 1-12 [Full text]

79. Rehn A, Lawatscheck J, Mader SL, Luo Q, Blank B, Richter K, Kaila VRI, Buchner, J. (2020) A methylated lysine is a switch point for conformational communication in the chaperone Hsp90. Nature Comms 11: 1219; 1-14. [Full Text]

78. Kaila VRI* (2019) Molekularn Mechanismen der biologischen Energieumwandlung. Nachr Chem 67. [Full Text]

77. Wanzke C, Jussupow A, Kohler F, Dietz H, Kaila VRI, Boekhoven J (2020) Dynamic vesicles formed by dissipative self-assembly, ChemSystemsChem 2, e1900044.  |[Full Text]

76. Shao Y, Mei Y, Sundholm D, Kaila VRI* (2020) Performance of time-dependent density functional theory methods on biochromophores. J Chem Theor Comput 16(1):587-600. [Full Text]

75. Lauenstein R; Mader S; Derondeau H; Block M; Römer A; Jandl C; Riedle E; Kaila VRI, Hauer J; Thyrhaug E; Hess CR (2021). The central role of the metal ion in photocatalysis: Zn- vs. Ni-Mabiq. Chem Sci 12(21): 7521-7532.

74. Warnau J, Wöhlert D, Okazaki K, Yildiz O, Gámiz-Hernández AP, Kaila VRI*, Kühlbrandt W, Hummer G (2020) Ion Binding and Selectivity of the Na+/H+ Antiporter MjNhaP1. J. Phys Chem B 124(2):336-344. [Full Text]

73. Saura P, Kaila VRI* (2019) Energetics and Dynamics of NADH-Driven Proton-Coupled Electron Transfer in Respiratory Complex I. J Am Chem Soc 141:5710-5719. [Full text]

72. Jussupow A, Di Luca A, Kaila VRI* (2019) How cardiolipin modulates the activity of complex I. Science Adv 5, eaav1850. doi: 10.1126/sciadv.aav1850 [Full text]

71. Suomivuori CM, Fliegl H, Starikov EB, Balaban TS, Kaila VRI, and Sundholm D (2019) Absorption Shifts of Diastereotopically Ligated Chlorophyll Dimers of Photosystem I. Phys Chem Chem Phys 21, 6851-6858. [Full text]

70. Kaila VRI* (2019) Redox- and light-driven hydration dynamics (2019) in Oxygen Production and Reduction in Artificial and Natural Systems, Eds. J. Barber, A. Ruban, P. Nixon. https://doi.org/10.1142/9789813276925_0003 [Full Text]

69. Jagtap PKA, Asami S, Sippel C, Kaila VRI, Hausch F, Sattler M (2019). Selective inhibitors of FKBP51 employ conformational selection of dynamic invisible states. Angew Chemie 58:9429-9433. [Full text]

68. Saura P, Frey D, Gamiz-Hernandez AP, Kaila VRI* (2019) Electric Field Modulated Redox-Driven Protonation and Hydration Energetics in Energy Converting Enzymes. Chem Comm 55(43):6078-6081. [Full text]

67. Zhou Q, Bräuer A, Adihou H, Schmalhofer M, Saura P, Kaila VRI, Groll M, Bode H (2019) Molecular mechanism of polyketide shortening in anthraquinone biosynthesis of Photorhabdus luminescens. Chem Science 10:6341-6349. [Full text]

66. Boczek E, Luo Q, Dehling M, Röpke M, Mader S, Seidl A, Kaila VRI*, Buchner J (2019) Autophosphorylation activates c-Src kinase through global structural rearrangements. J Biol Chem 294:13186-13197. [Full text]

65. Fottner M, Brunner A-D, Bittl V Horn-Ghetko D, Jussupow A, Kaila VRI, Bremm A, Lang K (2019) Site-specific ubiquitylation and SUMOylation using genetic code expansion and sortase-mediated transpeptidation. Nature Chem Biol 5:276-284. [Full text]

64. Saura P, Kaila VRI* (2019) Structure and dynamics of the cyanobacterial NDH-1 complex. Biochim Biophys Acta – Bioenergetics 1860:201-208. [Full text]

63. Warnau J, Sharma V, Gamiz-Hernandez AP, Di Luca A, Haapanen O, Vattulainen I, Wikström M, Hummer G, Kaila VRI* (2018) Redox-coupled quinone dynamics in the respiratory complex I. Proc Natl Acad Sci USA 115(36):E8413-E8420. [Full text]

62. Mader SL, Bräuer A, Groll M, Kaila VRI* (2018) Catalytic mechanism and molecular engineering of quinolone biosynthesis in dioxygenase AsqJ. Nature Comm 9, 1168:1-8. [Full text]

61. Supekar S, Kaila VRI* (2018) Dewetting transitions coupled to K-channel activation in cytochrome c oxidase. Chem Science 9, 6703-6710. [Full text]

60. Di Luca A, Mühlbauer M, Saura P, Kaila VRI* (2018) How inter-subunit contacts in the membrane domain of complex I affect proton transfer energetics. Biochim Biophys Acta – Bioenergetics S0005-2728, 30147-30146. [Full text]

59. Kaila VRI* (2018) Long-Range Proton-Coupled Electron Transfer in Biological Energy Conversion: Towards Mechanistic Understanding of Respiratory Complex I. J R Soc Interfaces 15: 20170916 [Full text]

58. Saura P, Röpke M, Gamiz-Hernandez AP, Kaila VRI* (2019) Quantum Chemical and QM/MM Models in Biochemistry. Biomolecular Simulations, Methods in Mol Biol 2022:75-104. [Full text]

57. Lindsay S, Mader SL, Kaila VRI*, Hess CR (2018) C‐H Oxidation by a Diiron Complex with Facially Opposing Active Sites. ChemistrySelect 3(5). doi:10.1002/slct.201800192 [Full text]

56. Boussac A, Ugur I, Marion A, Sugiura M, Kaila VRI, Rutherford AW (2017) The low spin – high spin equilibrium in the S2-state of the water oxidizing enzyme. Biochim Biophys Acta – Bioenergetics 1859:342-356. [Full text]

55. Di Luca, A Kaila VRI* (2018) Global Collective Motions in the Mammalian and Bacterial Respiratory Complex I. Biochim Biophys Acta – Bioenergetics 1859:326-332. [Full text]

54. Fedor J, Di Luca A, Kaila VRI, Hirst J (2017) Correlating kinetic and structural data on ubiquinone binding and reduction by respiratory complex I. Proc Natl Acad Sci USA 114: 12737-12742. [Full text]

53. Rutz DA, Luo Q, Freiburger L, Madl T, Kaila VRI, Sattler M, Buchner J (2018) A switch point in the molecular chaperone Hsp90 responding to client interaction. Nature Comm 9, 1472. [Full text]

52. Kaila VRI* (2018) Multi-scale Molecular Simulations on Respiratory Complex I. in Chemical Biology No. 5, “Mechanisms of Primary Energy Transduction in Biology”, Ed. Mårten Wikström, The Royal Society of Chemistry 2018.  [Full text],  Free ArXive: [Full Text]

51. Schrepfer P, Ugur I, Klumpe S., Metterlein M, Loll B, Kaila VRI*, Brück T (2020)  Exploring the catalytic cascade of cembranoid biosynthesis by combination of genetic engineering and molecular simulations. Comput Struct Biotech J18:1819-1829. doi.org/10.1016/j.csbj.2020.06.030  [Full Text]

50. Wachtel R, Bräuning B, Mader SL, Ecker F, Kaila VRI, Groll M, Itzen A (2018) The protease GtgE from Salmonella exclusively targets inactive Rab-proteins. Nature Comm 9(1):44.  [Full text]

49. Gamiz-Hernandez AP, Jussupow A, Johansson MP, Kaila VRI* (2017) Terminal Electron-Proton Transfer Dynamics in the Quinone Reduction of Respiratory Complex I. J Am Chem Soc 139:16282-16288. [Full text]

48. Suomivuori CM, Gamiz-Hernandez AP, Sundholm D, Kaila VRI* (2017). Energetics and dynamics of a light-driven sodium-pumping rhodopsin. Proc Natl Acad Sci U S A  114(27):7043-7048. doi: 10.1073/pnas.1703625114. [Full text]

47. Supekar S, Papageorgiou AC, Gemmecker G, Peltzer R, Johansson MP, Tripsianes K, Sattler M, Kaila VRI* (2018) Conformational Selection of Dimethylarginine Recognition by the Survival Motor Neuron Tudor Domain. Angew Chemie Intl Ed 57:486-490. [Full text]

46. Di Luca A, Gamiz-Hernandez AP, Kaila VRI* (2017) Symmetry related proton transfer pathways in respiratory Complex I. Proc Natl Acad Sci USA 114, E6314–E6321. [Full text]

45. Luo Q, Boczek EE, Buchner J, Kaila VRI* (2017) Conformational activation and Hsp90-dependence of c-Src and its oncogenic mutants. Sci Rep 7:43996. [Full text]

44. Suomivuori C-M, Winter N.O.C., Hättig C, Sundholm D, Kaila VRI* (2016) Exploring the Light-Capturing Properties of Photosynthetic Chlorophyll Clusters Using Large-Scale Correlated Calculations. J Chem Theory Comput 12:2644-2651. [Full text]

43. Wittwer M, Luo Q, Kaila VRI, Dames S (2016) Oxidative Unfolding of the Rubredoxin Domain and the Natively Disordered N-terminal Region Regulate the Catalytic Activity of M. tuberculosis Protein Kinase G. J Mol Biol 291:27062-27072. [Full text]

42. Gamiz-Hernandez AP, Kaila VRI (2016) Conversion of Light-Energy Into Molecular Strain in the Photocycle of the Photoactive Yellow Protein. Phys Chem Chem Phys 18:2802-2809. [Full text]

41. Zhang Q, Catti L, Kaila VRI, Tiefenbacher K (2016) To Catalyze or not to Catalyze: Elucidation of the Subtle Differences between the Hexameric Capsules of Pyrogallolarene and Resorcinarene. Chemical Science 8:1653-1657. [Full text]

40. Suomivuori CM, Lang L, Sundholm D, Gamiz-Hernandez AP, Kaila VRI* (2016) Tuning the protein-induced absorption shifts of retinal in engineered rhodopsin mimics. Chem – Eur J 22:8254-8861. [Full text]

39. Supekar S, Gamiz-Hernandez AP, Kaila VRI* (2016) A Protonated Water Cluster as a Transient Proton Loading Site in Cytochrome c Oxidase. Angew. Chemie Intl. Ed. 55:11940-11944. [Full text]

38. Ugur I, Rutherford  AW, Kaila VRI* (2016)  Redox-coupled substrate water reorganization in the active site of Photosystem II. Biochim Biophys Acta – Bioenergetics 1857:740-748.  [Full text]

37. Sharma V, Belevich G, Gamiz-Hernandez AP, Róg T, Vattulainen I, Wikström M, Hummer G, Kaila VRI* (2015) Redox-Induced Activation of the Proton Pump in the Respiratory Complex I. Proc Natl Acad Sci USA 112:11571-11576. [Full text]

36. Gamiz-Hernandez AP, Neycheva IA, Send R, Sundholm D, Kaila VRI* (2015) Protein-Induced Color Shift of Carotenoids in β-Crustacyanin. Angew Chemie Intl Ed 54:11564-11566. [Full Text]

35. Boczek EE, Reefschläger LG, Dehling M, Struller T, Häusler E, Seidl A, Kaila VRI, Buchner J (2014) Conformational processing of oncogenic v-Src kinase by Hsp90. Proc Natl Acad Sci USA 112: E3189-3198.

34. Kmita K, Wirth C, Warnau J, Guerrero-Castillo S, Hunte C, Hummer G, Kaila VRI, Zwicker K, Brandt U, Zickermann V. (2015) Accessory NUMM (NDUFS6) subunit harbors a Zn-binding site and is essential for biogenesis of mitochondrial complex I.  Proc Natl Acad Sci USA 112:5685-5690. [Full Text]

33. Wikström M, Sharma V, Kaila VRI, Hosler J, Hummer G (2015) New perspectives on proton pumping in cellular respiration. Chem Rev 115, 2196-2221. [Full text]

32. Send R, Suomivuori CM, Kaila VRI*, Sundholm D (2015) Coupled-Cluster Studies of Extensive Green Fluorescent Protein Models using the Reduced Virtual Space Approach. J Phys Chem B 119: 2933-2945. [Full Text]

31. Gamiz-Hernandez AP, Magomedov A, Hummer G, Kaila VRI (2014) Linear energy relationships in ground state proton transfer and excited state proton-coupled electron transfer J Phys Chem B 119: 2611-2619. [Full Text]

30. Kaila VRI*, Wikström M, Hummer G (2014) Electrostatics, Hydration, and Proton Transfer Dynamics in the Membrane Domain of Respiratory Complex I. Proc Natl Acad Sci USA 111: 6988-6993. [Full Text]

29. Kaila VRI , Schotte F, Hyun S-C, Hummer G, Anfinrud PA (2014) Reconciling contradictions in time-resolved x-ray structures of early intermediates in the photocycle of photoactive yellow protein. Nature Chem 6:258-259. [Full Text]

28. Zhou X, Sundholm D, Wesolowski A,  Kaila VRI* (2014) Spectral Tuning of Rhodopsin and Visual Cone Pigments. J Am Chem Soc 136:2723-2726. [Full Text]

27. Kaila VRI*, Wikström M, Hummer G (2014) Electrostatics, Hydration, and Proton Transfer Dynamics in the Membrane Domain of Respiratory Complex I. Proc Natl Acad Sci USA 111, 6988-6993. [Full Text]

26. Send R, Suomivuori CM, Kaila VRI, Sundholm D (2015) Coupled-Cluster Studies of Extensive Green Fluorescent Protein Models using the Reduced Virtual Space Approach. J Phys Chem B [Full Text]

28. Zhou X, Sundholm D, Wesolowski A,  Kaila VRI* (2014) Spectral Tuning of Rhodopsin and Visual Cone Pigments. J Am Chem Soc 136:2723-2726. [Full Text]

27. Kaila VRI, Send R, Sundholm D (2012) Electrostatic Spectral Tuning Mechanism of the Green Fluorescent Protein. Phys Chem Chem Phys 15, 4491-4495. [Full text]

26. Johansson MP, Kaila VRI*, Sundholm D (2013) Ab initio, density functional theory, and semi-empirical calculations. Methods in Mol Biol 924, 3-27. [Full Text]

25. Schotte F, Hyun S-C, Kaila VRI, Kamikubo H, Dashdorja N, Henry E, Graber T, Henning R, Wulff M, Hummer G, Kataoka M, Anfinruda PA (2012) Picosecond Photobiology: Watching a Signaling Protein Function in Real Time via Time-resolved Laue Crystallography. Proc Natl Acad Sci USA 109, 19256-19261. [Full Text]

24. Kaila VRI*, Send R, Sundholm D (2012) The effect of the protein environment on primary photoexcitation events of retinal. J Phys Chem B 116, 2249-2258. [Full Text]

23. Sharma V, Wikström M, Kaila VRI* (2012) Dynamic water networks in cytochrome cbb3. Biochim Biophys Acta – Bioenergetics 1817, 726-734. [Full Text]

22. Kaila VRI*, Hummer G (2011) Energetics of direct and water-mediated proton-coupled electron transfer. J Am Chem Soc 133: 19040-19043. [Full Text]

21. Kaila VRI*, Hummer G (2011) Energetics and dynamics of proton transfer reactions along short water wires. Phys Chem Chem Phys 13: 13207-13215. [Full Text]

20. Send R, Kaila VRI, Sundholm D (2011) Benchmarking the Approximate Second-Order Coupled-Cluster Method on Biochromophores. J Chem Theory Comput 7: 2473-2484. [Full Text]

19. Send R, Kaila VRI, Sundholm D (2011) Reduction of the virtual space for coupled-cluster excitation energies of large molecules and embedded systems. J Chem Phys 134: 214114. [Full Text]

18. Sharma V, Wikström M, Kaila VRI* (2011) Stabilization of the peroxy intermediate in the oxygen splitting reaction of cytchrome cbb3. Biochim Biophys Acta – Bioenergetics 1807: 813-818. [Full Text]

17. Kaila VRI*, Oksanen E, Goldman A, Verkhovsky MI, Sundholm D, Wikström M (2011) A Combined Quantum Chemical and Crystallographic Study on the Oxidized Binuclear Center of Cytochrome c Oxidase. Biochim Biophys Acta – Bioenergetics 1807: 769-778. [Full Text]

16. Fliegl H, Lehtonen O, Sundholm D, Kaila VRI* (2011) Hydrogen-bond strengths by magnetically induced currents. Phys Chem Chem Phys 13:434-437. [Full Text]

15. Kaila VRI*, Sharma V, Wikström M (2011) The identity of the transient proton loading site of the proton-pumping mechanism of cytochrome c oxidase. Biochim Biophys Acta – Bioenergetics 1807:80-84. [Full Text]

14. Taubert S, Kaila VRI, Sundholm D (2011) Aromatic pathways in conjugated rings connected by single bonds. Int J Quantum Chem 111:848-857. [Full Text]

13. Kaila VRI, Verkhovsky MI, Wikström M (2010) Proton-coupled electron transfer in cytochrome oxidase. Chem Rev 110:7062-7081. [Full Text]

12. Kaila VRI*, Johansson MP, Sundholm D, Wikström M (2010) Interheme electron tunneling in cytochrome c oxidase. Proc Natl Acad Sci USA 107: 21470-21475. [Full Text]

11. Sharma V, Wikström M, Kaila VRI* (2010) Redox-coupled proton transfer in the active site of cytochrome cbb3. Biochim Biophys Acta – Bioenergetics1797:1512-1520. [Full Text]

10. Kaila VRI, Verkhovsky MI, Hummer G, Wikström M (2009) Mechanism and energetics by which glutamic acid 242 prevents leaks in cytochrome c oxidase. Biochim Biophys Acta – Bioenergetics 1787: 1205-1214. [Full Text]

9. Kaila VRI, Johansson MP, Sundholm D, Laakkonen L, Wikström M (2009) The chemistry of the CuB site in cytochrome c oxidase and the importance of its unique His-Tyr bond. Biochim Biophys Acta – Bioenergetics 1787: 221-233. [Full Text]

8. Sharma V, Kaila VRI, Annila A (2009) Protein folding as an evolutionary process. Physica A 388: 851-862.

7. Kaila VRI, Annila A (2008) Natural selection for least action. Proc Roy Soc A 464: 3055-3070. [Full Text]

6. Kaila VRI, Verkhovsky MI, Hummer G, Wikström M (2008) Prevention of leak in the proton pump of cytochrome c oxidase. Biophys Biochim Acta – Bioenergetics 1777: 890-892. [Full Text]

5. Kaila VRI, Verkhovsky MI, Hummer G, Wikström M (2008) Glutamic acid 242 is a valve in the proton pump of cytochrome c oxidase. Proc Natl Acad Sci USA 105:6255-6259. [Full Text]

4. Johansson MP, Kaila VRI, Laakkonen L (2008) Charge parameterization of the metal centers in cytochrome c oxidase. J Comput Chem 29: 753-767. [Full Text]

3. Tuukkanen A, Kaila VRI, Laakkonen L, Hummer G, Wikström M (2008) Dynamics of the glutamic acid 242 side chain in cytochrome c oxidase. Biochim Biophys Acta – Bioenergetics 1767: 1102-1106 (shared first authorship). [Full Text]

2. Kaila VRI (2009), “Theoretical Studies on Coupled Electron and Proton Transfer in Cytochrome Oxidase”. ISBN 978-952-10- 5263-7, ISSN 1795-7079, Yliopistopaino, Helsinki University Printing House. [Full Text]

1. Kaila VRI (2006) “Beräkningskemiska studier av proton-translokeringsmekanismen i cytokrom c oxidas”, MSc thesis.