Dr Hans Senn
- Lecturer in Theoretical & Computational Chemistry (School of Chemistry)
telephone:
01413306574
email:
Hans.Senn@glasgow.ac.uk
Room A5-11, Chemistry, Joseph Black Building, Glasgow G12 8QQ
https://orcid.org/0000-0001-8232-5957Research interests
Research Interests
The computational chemistry and simulations group led by Hans Senn uses combined "molecular mechanics" (MM) and quantum-mechanical (QM) computer simulations to get insight into chemical reactions, in particular catalytic reactions. Combined QM/MM methods describe only the part of the molecule where the reaction is taking place with an expensive QM method and use MM for the remainder. They are especially suited for enzyme reactions, where the reaction is confined to the "active site". Enzymes are involved in virtually all chemical transformations in living organisms and computer simulations provide a detailed picture at the atomic and molecular level of how the catalyst works. One obtains information about the reaction rates and the overall energetics of the processes as well as about the properties of the molecules involved in the reaction, including the catalysts themselves, which helps their identification in experiments.
Research Topics
Computational studies of enzymatic reactions using combined quantum mechanics/molecular mechanics (QM/MM)
Computational transition-metal and organometallic chemistry, including homogeneous catalysis
First-principles and QM/MM molecular dynamics
Sampling techniques and free-energy calculations
Modelling of solvation effects
Publication Highlights
L. J. Farrugia, H. M. Senn, Metal-Metal and Metal-Ligand Bonding at a QTAIM Catastrophe: A Combined Experimental and Theoretical Charge Density Study on Fe3(μ-H)(μ-COMe)(CO)10, J. Phys. Chem. A 2010, 114, 13418–13433.
H. M. Senn, J. Kästner, J. Breidung, W. Thiel, Finite-temperature effects in enzymatic reactions: Insights from QM/MM free-energy simulations, Can. J. Chem. 2009, 87, 1322–1337 (Tom Ziegler Festschrift).
H. M. Senn, W. Thiel, QM/MM Methods for Biomolecular Systems, Angew. Chem. Int. Ed. 2009, 48, 1198–1229.
H. M. Senn, W. Thiel, QM/MM Methods for Biological Systems, in Atomistic Approaches in Modern Biology, M. Reiher (Ed.), Topics in Current Chemistry, vol. 268, Springer, Berlin, 2007, pp. 173-290.
H. M. Senn, D. O'Hagan, W. Thiel, Insight into Enzymtic C–F Bond Formation from QM and QM/MM Calculations, J. Am. Chem. Soc. 2005, 127, 13643-13655.
Research groups
Publications
2024
Riley, L. M. , Marshall, O., Harkiss, A. H., Senn, H. M. and Sutherland, A. (2024) Synthesis of β-pyridyl α-amino acids: conformationally sensitive charge transfer-based fluorophores. Organic Letters, 26(25), pp. 5391-5395. (doi: 10.1021/acs.orglett.4c01951) (PMID:38865167) (PMCID:PMC11217948)
2023
Russell, B. A. et al. (2023) A second glass transition observed in single-component homogeneous liquids due to intramolecular vitrification. Journal of the American Chemical Society, 145(48), pp. 26061-26067. (doi: 10.1021/jacs.3c07110) (PMID:37978954) (PMCID:PMC10704603)
Lu, Y. et al. (2023) Multiscale QM/MM modelling of catalytic systems with ChemShell. Physical Chemistry Chemical Physics, 25(33), pp. 21816-21835. (doi: 10.1039/D3CP00648D) (PMID:37097706)
Guan, J. et al. (2023) Computational infrared and Raman spectra by hybrid QM/MM techniques: a study on molecular and catalytic material systems. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 381(2250), 20220234. (doi: 10.1098/rsta.2022.0234) (PMID:37211033) (PMCID:PMC10200352)
Gonzalez Jimenez, M. et al. (2023) Author Correction: Understanding the emergence of the boson peak in molecular glasses. Nature Communications, 14, 884. (doi: 10.1038/s41467-023-36662-2) (PMID:36797270) (PMCID:PMC9935499)
Gonzalez Jimenez, M. et al. (2023) Understanding the emergence of the boson peak in molecular glasses. Nature Communications, 14, 215. (doi: 10.1038/s41467-023-35878-6) (PMID:36639380) (PMCID:PMC9839737)
2021
Bellamy, G. , Brown, R. , Cleland Woods, H. , Labrosse, N. , Senn, H. , Singer, J. and Vezza, M. (2021) Togetherness: the central tenet of an effective institutional online pivot. Journal of Perspectives in Applied Academic Practice, 9(2), pp. 82-90. (doi: 10.14297/jpaap.v9i2.491)
González-Jiménez, M. , Ramakrishnan, G., Tukachev, N. , Senn, H. M. and Wynne, K. (2021) Low-frequency vibrational modes in G-quadruplexes reveal the mechanical properties of nucleic acids. Physical Chemistry Chemical Physics, 23(23), pp. 13250-13260. (doi: 10.1039/D0CP05404F) (PMID:34095914) (PMCID:PMC8207511)
2020
Pala, L., Senn, H. M. , Caldwell, S. T. , Prime, T. A., Warrington, S., Bright, T. P., Prag, H. A., Wilson, C. , Murphy, M. and Hartley, R. C. (2020) Enhancing the mitochondrial uptake of phosphonium cations by carboxylic acid incorporation. Frontiers in Chemistry, 8, 783. (doi: 10.3389/fchem.2020.00783)
Walton, F. , Bolling, J., Farrell, A., MacEwen, J., Syme, C. D. , Gonzalez Jimenez, M. , Senn, H. M. , Wilson, C. , Cinque, G. and Wynne, K. (2020) Polyamorphism mirrors polymorphism in the liquid-liquid transition of a molecular liquid. Journal of the American Chemical Society, 142(16), pp. 7591-7597. (doi: 10.1021/jacs.0c01712) (PMID:32249557)
2019
Henry, M. C., Senn, H. M. and Sutherland, A. (2019) Synthesis of functionalized indolines and dihydrobenzofurans by iron and copper catalyzed aryl C-N and C-O bond formation. Journal of Organic Chemistry, 84(1), pp. 346-364. (doi: 10.1021/acs.joc.8b02888) (PMID:30520304)
2018
Klaus, V., Wittmann, S., Senn, H. M. and Clark, J. S. (2018) Synthesis of fused tricyclic systems by thermal cope rearrangement of furan-substituted vinyl cyclopropanes. Organic and Biomolecular Chemistry, 16(21), pp. 3970-3982. (doi: 10.1039/C8OB00924D) (PMID:29761822)
Marshall, R. J., Lennon, C. T., Tao, A., Senn, H. M. , Wilson, C. , Fairen-Jimenez, D. and Forgan, R. S. (2018) Controlling interpenetration through linker conformation in the modulated synthesis of Sc metal-organic frameworks. Journal of Materials Chemistry A, 6(3), pp. 1181-1187. (doi: 10.1039/C7TA09699B)
2017
Rugg, G. and Senn, H.M. (2017) Formation and structure of the ferryl [Fe=O] in-termediate in the non-haem iron halogenase SyrB2: classical and QM/MM modelling agree. Physical Chemistry Chemical Physics, 19(44), pp. 30107-30119. (doi: 10.1039/C7CP05937J) (PMID:29099125)
Shchepinova, M. M. et al. (2017) MitoNeoD: a mitochondria-targeted superoxide probe. Cell Chemical Biology, 24(10), 1285-1298.e12. (doi: 10.1016/j.chembiol.2017.08.003) (PMID:28890317) (PMCID:PMC6278870)
Roger, I., Wilson, C. , Senn, H. M. , Sproules, S. and Symes, M. D. (2017) An investigation into the unusual linkage isomerization and nitrite reduction activity of a novel tris(2-pyridyl) copper complex. Royal Society Open Science, 4(8), 170593. (doi: 10.1098/rsos.170593)
Bownes, J. et al. (2017) Supporting students in the transition to postgraduate taught study in STEM subjects. Journal of Perspectives in Applied Academic Practice, 5(2), pp. 3-11. (doi: 10.14297/jpaap.v5i2.280)
2016
Cioncoloni, G., Senn, H. M. , Sproules, S. , Wilson, C. and Symes, M. (2016) The electronic and solvatochromic properties of [Co(L)(bipyridine)2]+ (L = o-catecholato, o-benzenedithiolato) species: a combined experimental and computational study. Dalton Transactions, 45(39), pp. 15575-15585. (doi: 10.1039/C6DT02807A)
Sovago, I., Gutmann, M. J., Senn, H. M. , Thomas, L. H., Wilson, C. C. and Farrugia, L. J. (2016) Electron density, disorder and polymorphism: high-resolution diffraction studies of the highly polymorphic neuralgic drug carbamazepine. Acta Crystallographica. Section B: Structural Science, Crystal Engineering and Materials, 72(1), pp. 39-50. (doi: 10.1107/S2052520615019538) (PMID:26830795)
2015
Robb, E. L. et al. (2015) Selective superoxide generation within mitochondria by the targeted redox cycler MitoParaquat. Free Radical Biology and Medicine, 89, pp. 883-894. (doi: 10.1016/j.freeradbiomed.2015.08.021) (PMID:26454075)
2014
Finkelmann, A. R., Senn, H. M. and Reiher, M. (2014) Hydrogen-activation mechanism of [Fe] hydrogenase revealed by multi-scale modeling. Chemical Science, 5(11), pp. 4474-4482. (doi: 10.1039/C4SC01605J)
Cairns, A. G., Senn, H. M. , Murphy, M. P. and Hartley, R. C. (2014) Expanding the palette of phenanthridinium cations. Chemistry: A European Journal, 20(13), pp. 3742-3751. (doi: 10.1002/chem.201304241) (PMID:24677631) (PMCID:PMC4164275)
Sovago, I., Gutmann, M. J., Hill, J. G., Senn, H. M. , Thomas, L. H., Wilson, C. C. and Farrugia, L. J. (2014) Experimental electron density and neutron diffraction studies on the polymorphs of sulfathiazole. Crystal Growth and Design, 14(3), pp. 1227-1239. (doi: 10.1021/cg401757z)
Rey, Y. P., Zimmer, L. E., Sparr, C., Tanzer, E.-M., Schweizer, W. B., Senn, H. M. , Lakhdar, S. and Gilmour, R. (2014) Molecular design exploiting a fluorine gauche effect as a stereoelectronic trigger. European Journal of Organic Chemistry, 2014(6), pp. 1202-1211. (doi: 10.1002/ejoc.201301730)
Senn, H. M. (2014) Insights into enzymatic halogenation from computational studies. Frontiers in Chemistry, 2, 98. (doi: 10.3389/fchem.2014.00098)
Turton, D. A., Senn, H. , Harwood, T., Lapthorn, A. J. , Ellis, E. M. and Wynne, K. (2014) Terahertz underdamped vibrational motion governs protein-ligand binding in solution. Nature Communications, 5, p. 3999. (doi: 10.1038/ncomms4999)
2013
Paul, S., Schweizer, W.B., Rugg, G., Senn, H.M. and Gilmour, R. (2013) The fluorine-NHC gauche effect: a structural and computational study. Tetrahedron, 69(27-28), pp. 5647-5659. (doi: 10.1016/j.tet.2013.02.071)
Clark, J.S. , Berger, R., Hayes, S.T., Senn, H.M. , Farrugia, L.J., Thomas, L.H., Morrison, A.J. and Gobbi, L. (2013) Total syntheses of multiple cladiellin natural products by use of a completely general strategy. Journal of Organic Chemistry, 78(2), pp. 673-696. (doi: 10.1021/jo302542h)
Senn, H.M. (2013) Enzymatic chlorination/halogenation – computational studies. In: Roberts, G.C.K. (ed.) Encyclopedia of Biophysics. Series: Springer reference. Springer: Berlin, Germany, pp. 674-681. ISBN 9783642167119 (doi: 10.1007/978-3-642-16712-6_678)
Senn, H.M. (2013) Enzymatic fluorination – computational studies. In: Roberts, G.C.K. (ed.) Encyclopedia of Biophysics. Series: Springer reference. Springer: Berlin, Germany, pp. 681-685. ISBN 9783642167119 (doi: 10.1007/978-3-642-16712-6_677)
2012
Ahmad, S., Swift, M., Farrugia, L., Senn, H.M. and Sutherland, A. (2012) Stereoselective synthesis of functionalised carbocyclic amides: construction of the syn-(4aS,10bS)-phenanthridone skeleton. Organic and Biomolecular Chemistry, 10(19), pp. 3937-3945. (doi: 10.1039/C2OB25334H)
Farrugia, L.J. and Senn, H.M. (2012) On the unusual weak intramolecular C...C interactions in Ru3(CO)12: a case of bond path artefacts introduced by the multipole model? Journal of Physical Chemistry A, 116(1), pp. 738-746. (doi: 10.1021/jp2100039)
Callison, J., Betzler, F., de Cuba, K., van der Borden, W., van der Velde, K., Carr, R.H., Senn, H.M. , Farrugia, L.J., Winfield, J.M. and Lennon, D. (2012) Origin of impurities formed in a polyurethane production chain. Part 2: a route to the formation of coloured impurities. Industrial and Engineering Chemistry Research, 51(34), pp. 11021-11030. (doi: 10.1021/ie300987v)
Daly, M., Cant, A.A., Fowler, L.S., Simpson, G.L., Senn, H.M. and Sutherland, A. (2012) Switching the stereochemical outcome of 6-endo-trig cyclizations; Synthesis of 2,6-Cis-6-substituted 4-oxopipecolic acids. Journal of Organic Chemistry, 77(22), pp. 10001-10009. (doi: 10.1021/jo3022583)
Farrugia, L.J., Evans, C., Senn, H.M. , Hänninen, M.M. and Sillanpaa, R. (2012) QTAIM view of metal–metal bonding in di- and trinuclear disulfido carbonyl clusters. Organometallics, 31(7), pp. 2559-2570. (doi: 10.1021/om2011744)
Grafton, M.W., Farrugia, L.J., Senn, H.M. and Sutherland, A. (2012) Discovery of a multi-bond forming, four-step tandem process: construction of drug-like polycyclic scaffolds. Chemical Communications, 48, pp. 7994-7996. (doi: 10.1039/c2cc33649a)
2011
Sparr, C., Salamanova, E., Schweizer, W.B., Senn, H.M. and Gilmour, R. (2011) Theoretical and X-ray crystallographic evidence of a fluorine-imine gauche effect: an addendum to Dunathan's stereoelectronic hypothesis. Chemistry: A European Journal, 17(32), pp. 8850-8857. (doi: 10.1002/chem.201100644)
2010
Farrugia, L.J. and Senn, H.M. (2010) Metal−metal and metal−ligand bonding at a QTAIM catastrophe: a combined experimental and theoretical charge density study on the alkylidyne cluster Fe3(μ-H)(μ-COMe)(CO)10. Journal of Physical Chemistry A, 114(51), pp. 13418-13433. (doi: 10.1021/jp1098624)
2009
Farrugia, L.J., Kocovsky, P., Senn, H.M. and Vyskocil, S. (2009) Weak intra- and intermolecular interactions in a binaphthol imine: an experimental charge density study on (±)-8'benzhydrylideneamino-1,1'-binaphthyl-2-ol. Acta Crystallographica. Section B: Structural Science, B65(6), pp. 757-769. (doi: 10.1107/S010876810903273X)
Senn, H.M. , Kästner, J., Breidung, J. and Thiel, W. (2009) Finite-temperature effects in enzymatic reactions: insights from QM/MM free-energy simulations. Canadian Journal of Chemistry = Journal canadien de chimie, 87(10), pp. 1322-1337.
Sparr, C., Schweizer, W.B., Senn, H.M. and Gilmour, R. (2009) The fluorine-iminium ion gauche effect: proof of principle and application to asymmetric organocatalysis. Angewandte Chemie (International Edition), 48(17), pp. 3065-3068. (doi: 10.1002/anie.200900405)
Senn, H.M. and Thiel, W. (2009) QM/MM methods for biomolecular systems. Angewandte Chemie (International Edition), 48(7), pp. 1198-1229. (doi: 10.1002/anie.200802019)
2007
Senn, H.M. and Thiel, W. (2007) QM/MM studies of enzymes. Current Opinion in Chemical Biology, 11(2), pp. 182-187. (doi: 10.1016/j.cbpa.2007.01.684)
Kästner, J., Thiel, S., Senn, H.M. , Sherwood, P. and Thiel, W. (2007) Exploiting QM/MM capabilities in geometry optimization: A microiterative approach using electrostatic embedding. Journal of Chemical Theory and Computation, 3(3), pp. 1064-1072. (doi: 10.1021/ct600346p)
Senn, H.M. and Thiel, W. (2007) QM/MM methods for biological systems. Topics in Current Chemistry, 268, pp. 173-290. (doi: 10.1007/128_2006_084)
2006
Kästner, J., Senn, H.M. , Thiel, S., Otte, N. and Thiel, W. (2006) QM/MM free-energy perturbation compared to thermodynamic integration and umbrella sampling: Application to an enzymatic reaction. Journal of Chemical Theory and Computation, 2(2), pp. 452-461. (doi: 10.1021/ct050252w)
2005
Senn, H.M. , O'Hagan, D. and Thiel, W. (2005) Insight into enzymatic C-F bond formation from QM and QM/MM calculations. Journal of the American Chemical Society, 127(39), pp. 13643-13655. (doi: 10.1021/ja053875s)
Senn, H.M. , Thiel, S. and Thiel, W. (2005) Enzymatic hydroxylation in p-hydroxybenzoate hydroxylase: A case study for QM/MM molecular dynamics. Journal of Chemical Theory and Computation, 1(3), pp. 494-505. (doi: 10.1021/ct049844p)
Seth, M., Senn, H.M. and Ziegler, T. (2005) The influence of solvation and finite temperatures on the Wittig reaction: A theoretical study. Journal of Physical Chemistry A, 109(23), pp. 5136-5143. (doi: 10.1021/jp045318i)
2004
Senn, H.M. and Ziegler, T. (2004) Oxidative addition of aryl halides to palladium(0) complexes: A density-functional study including solvation. Organometallics, 23(12), pp. 2980-2988. (doi: 10.1021/om049963n)
2003
Senn, H.M. , Margl, P.M., Schmid, R., Ziegler, T. and Blöchl, P.E. (2003) Ab initio molecular dynamics with a continuum solvation model. Journal of Chemical Physics, 118(3), pp. 1089-1100. (doi: 10.1063/1.1528890)
2002
Dupradeau, F., Sonnet, P., Guillaume, D., Senn, H.M. and Clivio, P. (2002) Ab initio study of the (5R)- and (5S)-TT pyrimidine h5(6-4) pyrimidone photoproducts. Implications on the design of new biologically relevant analogues. Journal of Organic Chemistry, 67(26), pp. 9140-9145. (doi: 10.1021/jo020604g)
2001
Senn, H.M. (2001) Static DFT and ab initio molecular dynamics studies on catalytic alkene hydroamination. Abstracts of Papers of the American Chemical Society, 222, U394-U394.
2000
Deubel, D.V., Frenking, G., Sundermeyer, J. and Senn, H.M. (2000) On the electronic character of oxygen-transfer reactions. Chemical Communications, 24, pp. 2469-2470. (doi: 10.1039/B006280O)
Senn, H.M. , Deubel, D.V., Blöchl, P.E., Togni, A. and Frenking, G. (2000) Phosphane lone-pair energies as a measure of ligand donor strengths and relation to activation energies. Journal of Molecular Structure: THEOCHEM, 506(1-3), p. 233. (doi: 10.1016/S0166-1280(00)00415-2)
Senn, H.M. , Blöchl, P.E. and Togni, A. (2000) Toward an alkene hydroamination catalyst: static and dynamic ab initio DFT studies. Journal of the American Chemical Society, 122(17), pp. 4098-4107. (doi: 10.1021/ja992689h)
1999
Blöchl, P.E., Senn, H.M. and Togni, A. (1999) Molecular reaction modeling from ab-initio molecular dynamics. In: Truhlar, D.G. and Morokuma, K. (eds.) Transition State Modeling for Catalysis. Series: ACS Symposium Series, 721. American Chemical Society: Washington, D.C., pp. 88-99. ISBN 9780841236103 (doi: 10.1021/bk-1999-0721.ch007)
1994
Senn, H.M. , Türler, A. and Jost, D.T. (1994) On-line gas phase isothermal chromatography of po chlorides using OLGA III. In: PSI Annual Report. Paul Scherrer Institute: Villingen, p. 84.
Articles
Riley, L. M. , Marshall, O., Harkiss, A. H., Senn, H. M. and Sutherland, A. (2024) Synthesis of β-pyridyl α-amino acids: conformationally sensitive charge transfer-based fluorophores. Organic Letters, 26(25), pp. 5391-5395. (doi: 10.1021/acs.orglett.4c01951) (PMID:38865167) (PMCID:PMC11217948)
Russell, B. A. et al. (2023) A second glass transition observed in single-component homogeneous liquids due to intramolecular vitrification. Journal of the American Chemical Society, 145(48), pp. 26061-26067. (doi: 10.1021/jacs.3c07110) (PMID:37978954) (PMCID:PMC10704603)
Lu, Y. et al. (2023) Multiscale QM/MM modelling of catalytic systems with ChemShell. Physical Chemistry Chemical Physics, 25(33), pp. 21816-21835. (doi: 10.1039/D3CP00648D) (PMID:37097706)
Guan, J. et al. (2023) Computational infrared and Raman spectra by hybrid QM/MM techniques: a study on molecular and catalytic material systems. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 381(2250), 20220234. (doi: 10.1098/rsta.2022.0234) (PMID:37211033) (PMCID:PMC10200352)
Gonzalez Jimenez, M. et al. (2023) Author Correction: Understanding the emergence of the boson peak in molecular glasses. Nature Communications, 14, 884. (doi: 10.1038/s41467-023-36662-2) (PMID:36797270) (PMCID:PMC9935499)
Gonzalez Jimenez, M. et al. (2023) Understanding the emergence of the boson peak in molecular glasses. Nature Communications, 14, 215. (doi: 10.1038/s41467-023-35878-6) (PMID:36639380) (PMCID:PMC9839737)
Bellamy, G. , Brown, R. , Cleland Woods, H. , Labrosse, N. , Senn, H. , Singer, J. and Vezza, M. (2021) Togetherness: the central tenet of an effective institutional online pivot. Journal of Perspectives in Applied Academic Practice, 9(2), pp. 82-90. (doi: 10.14297/jpaap.v9i2.491)
González-Jiménez, M. , Ramakrishnan, G., Tukachev, N. , Senn, H. M. and Wynne, K. (2021) Low-frequency vibrational modes in G-quadruplexes reveal the mechanical properties of nucleic acids. Physical Chemistry Chemical Physics, 23(23), pp. 13250-13260. (doi: 10.1039/D0CP05404F) (PMID:34095914) (PMCID:PMC8207511)
Pala, L., Senn, H. M. , Caldwell, S. T. , Prime, T. A., Warrington, S., Bright, T. P., Prag, H. A., Wilson, C. , Murphy, M. and Hartley, R. C. (2020) Enhancing the mitochondrial uptake of phosphonium cations by carboxylic acid incorporation. Frontiers in Chemistry, 8, 783. (doi: 10.3389/fchem.2020.00783)
Walton, F. , Bolling, J., Farrell, A., MacEwen, J., Syme, C. D. , Gonzalez Jimenez, M. , Senn, H. M. , Wilson, C. , Cinque, G. and Wynne, K. (2020) Polyamorphism mirrors polymorphism in the liquid-liquid transition of a molecular liquid. Journal of the American Chemical Society, 142(16), pp. 7591-7597. (doi: 10.1021/jacs.0c01712) (PMID:32249557)
Henry, M. C., Senn, H. M. and Sutherland, A. (2019) Synthesis of functionalized indolines and dihydrobenzofurans by iron and copper catalyzed aryl C-N and C-O bond formation. Journal of Organic Chemistry, 84(1), pp. 346-364. (doi: 10.1021/acs.joc.8b02888) (PMID:30520304)
Klaus, V., Wittmann, S., Senn, H. M. and Clark, J. S. (2018) Synthesis of fused tricyclic systems by thermal cope rearrangement of furan-substituted vinyl cyclopropanes. Organic and Biomolecular Chemistry, 16(21), pp. 3970-3982. (doi: 10.1039/C8OB00924D) (PMID:29761822)
Marshall, R. J., Lennon, C. T., Tao, A., Senn, H. M. , Wilson, C. , Fairen-Jimenez, D. and Forgan, R. S. (2018) Controlling interpenetration through linker conformation in the modulated synthesis of Sc metal-organic frameworks. Journal of Materials Chemistry A, 6(3), pp. 1181-1187. (doi: 10.1039/C7TA09699B)
Rugg, G. and Senn, H.M. (2017) Formation and structure of the ferryl [Fe=O] in-termediate in the non-haem iron halogenase SyrB2: classical and QM/MM modelling agree. Physical Chemistry Chemical Physics, 19(44), pp. 30107-30119. (doi: 10.1039/C7CP05937J) (PMID:29099125)
Shchepinova, M. M. et al. (2017) MitoNeoD: a mitochondria-targeted superoxide probe. Cell Chemical Biology, 24(10), 1285-1298.e12. (doi: 10.1016/j.chembiol.2017.08.003) (PMID:28890317) (PMCID:PMC6278870)
Roger, I., Wilson, C. , Senn, H. M. , Sproules, S. and Symes, M. D. (2017) An investigation into the unusual linkage isomerization and nitrite reduction activity of a novel tris(2-pyridyl) copper complex. Royal Society Open Science, 4(8), 170593. (doi: 10.1098/rsos.170593)
Bownes, J. et al. (2017) Supporting students in the transition to postgraduate taught study in STEM subjects. Journal of Perspectives in Applied Academic Practice, 5(2), pp. 3-11. (doi: 10.14297/jpaap.v5i2.280)
Cioncoloni, G., Senn, H. M. , Sproules, S. , Wilson, C. and Symes, M. (2016) The electronic and solvatochromic properties of [Co(L)(bipyridine)2]+ (L = o-catecholato, o-benzenedithiolato) species: a combined experimental and computational study. Dalton Transactions, 45(39), pp. 15575-15585. (doi: 10.1039/C6DT02807A)
Sovago, I., Gutmann, M. J., Senn, H. M. , Thomas, L. H., Wilson, C. C. and Farrugia, L. J. (2016) Electron density, disorder and polymorphism: high-resolution diffraction studies of the highly polymorphic neuralgic drug carbamazepine. Acta Crystallographica. Section B: Structural Science, Crystal Engineering and Materials, 72(1), pp. 39-50. (doi: 10.1107/S2052520615019538) (PMID:26830795)
Robb, E. L. et al. (2015) Selective superoxide generation within mitochondria by the targeted redox cycler MitoParaquat. Free Radical Biology and Medicine, 89, pp. 883-894. (doi: 10.1016/j.freeradbiomed.2015.08.021) (PMID:26454075)
Finkelmann, A. R., Senn, H. M. and Reiher, M. (2014) Hydrogen-activation mechanism of [Fe] hydrogenase revealed by multi-scale modeling. Chemical Science, 5(11), pp. 4474-4482. (doi: 10.1039/C4SC01605J)
Cairns, A. G., Senn, H. M. , Murphy, M. P. and Hartley, R. C. (2014) Expanding the palette of phenanthridinium cations. Chemistry: A European Journal, 20(13), pp. 3742-3751. (doi: 10.1002/chem.201304241) (PMID:24677631) (PMCID:PMC4164275)
Sovago, I., Gutmann, M. J., Hill, J. G., Senn, H. M. , Thomas, L. H., Wilson, C. C. and Farrugia, L. J. (2014) Experimental electron density and neutron diffraction studies on the polymorphs of sulfathiazole. Crystal Growth and Design, 14(3), pp. 1227-1239. (doi: 10.1021/cg401757z)
Rey, Y. P., Zimmer, L. E., Sparr, C., Tanzer, E.-M., Schweizer, W. B., Senn, H. M. , Lakhdar, S. and Gilmour, R. (2014) Molecular design exploiting a fluorine gauche effect as a stereoelectronic trigger. European Journal of Organic Chemistry, 2014(6), pp. 1202-1211. (doi: 10.1002/ejoc.201301730)
Senn, H. M. (2014) Insights into enzymatic halogenation from computational studies. Frontiers in Chemistry, 2, 98. (doi: 10.3389/fchem.2014.00098)
Turton, D. A., Senn, H. , Harwood, T., Lapthorn, A. J. , Ellis, E. M. and Wynne, K. (2014) Terahertz underdamped vibrational motion governs protein-ligand binding in solution. Nature Communications, 5, p. 3999. (doi: 10.1038/ncomms4999)
Paul, S., Schweizer, W.B., Rugg, G., Senn, H.M. and Gilmour, R. (2013) The fluorine-NHC gauche effect: a structural and computational study. Tetrahedron, 69(27-28), pp. 5647-5659. (doi: 10.1016/j.tet.2013.02.071)
Clark, J.S. , Berger, R., Hayes, S.T., Senn, H.M. , Farrugia, L.J., Thomas, L.H., Morrison, A.J. and Gobbi, L. (2013) Total syntheses of multiple cladiellin natural products by use of a completely general strategy. Journal of Organic Chemistry, 78(2), pp. 673-696. (doi: 10.1021/jo302542h)
Ahmad, S., Swift, M., Farrugia, L., Senn, H.M. and Sutherland, A. (2012) Stereoselective synthesis of functionalised carbocyclic amides: construction of the syn-(4aS,10bS)-phenanthridone skeleton. Organic and Biomolecular Chemistry, 10(19), pp. 3937-3945. (doi: 10.1039/C2OB25334H)
Farrugia, L.J. and Senn, H.M. (2012) On the unusual weak intramolecular C...C interactions in Ru3(CO)12: a case of bond path artefacts introduced by the multipole model? Journal of Physical Chemistry A, 116(1), pp. 738-746. (doi: 10.1021/jp2100039)
Callison, J., Betzler, F., de Cuba, K., van der Borden, W., van der Velde, K., Carr, R.H., Senn, H.M. , Farrugia, L.J., Winfield, J.M. and Lennon, D. (2012) Origin of impurities formed in a polyurethane production chain. Part 2: a route to the formation of coloured impurities. Industrial and Engineering Chemistry Research, 51(34), pp. 11021-11030. (doi: 10.1021/ie300987v)
Daly, M., Cant, A.A., Fowler, L.S., Simpson, G.L., Senn, H.M. and Sutherland, A. (2012) Switching the stereochemical outcome of 6-endo-trig cyclizations; Synthesis of 2,6-Cis-6-substituted 4-oxopipecolic acids. Journal of Organic Chemistry, 77(22), pp. 10001-10009. (doi: 10.1021/jo3022583)
Farrugia, L.J., Evans, C., Senn, H.M. , Hänninen, M.M. and Sillanpaa, R. (2012) QTAIM view of metal–metal bonding in di- and trinuclear disulfido carbonyl clusters. Organometallics, 31(7), pp. 2559-2570. (doi: 10.1021/om2011744)
Grafton, M.W., Farrugia, L.J., Senn, H.M. and Sutherland, A. (2012) Discovery of a multi-bond forming, four-step tandem process: construction of drug-like polycyclic scaffolds. Chemical Communications, 48, pp. 7994-7996. (doi: 10.1039/c2cc33649a)
Sparr, C., Salamanova, E., Schweizer, W.B., Senn, H.M. and Gilmour, R. (2011) Theoretical and X-ray crystallographic evidence of a fluorine-imine gauche effect: an addendum to Dunathan's stereoelectronic hypothesis. Chemistry: A European Journal, 17(32), pp. 8850-8857. (doi: 10.1002/chem.201100644)
Farrugia, L.J. and Senn, H.M. (2010) Metal−metal and metal−ligand bonding at a QTAIM catastrophe: a combined experimental and theoretical charge density study on the alkylidyne cluster Fe3(μ-H)(μ-COMe)(CO)10. Journal of Physical Chemistry A, 114(51), pp. 13418-13433. (doi: 10.1021/jp1098624)
Farrugia, L.J., Kocovsky, P., Senn, H.M. and Vyskocil, S. (2009) Weak intra- and intermolecular interactions in a binaphthol imine: an experimental charge density study on (±)-8'benzhydrylideneamino-1,1'-binaphthyl-2-ol. Acta Crystallographica. Section B: Structural Science, B65(6), pp. 757-769. (doi: 10.1107/S010876810903273X)
Senn, H.M. , Kästner, J., Breidung, J. and Thiel, W. (2009) Finite-temperature effects in enzymatic reactions: insights from QM/MM free-energy simulations. Canadian Journal of Chemistry = Journal canadien de chimie, 87(10), pp. 1322-1337.
Sparr, C., Schweizer, W.B., Senn, H.M. and Gilmour, R. (2009) The fluorine-iminium ion gauche effect: proof of principle and application to asymmetric organocatalysis. Angewandte Chemie (International Edition), 48(17), pp. 3065-3068. (doi: 10.1002/anie.200900405)
Senn, H.M. and Thiel, W. (2009) QM/MM methods for biomolecular systems. Angewandte Chemie (International Edition), 48(7), pp. 1198-1229. (doi: 10.1002/anie.200802019)
Senn, H.M. and Thiel, W. (2007) QM/MM studies of enzymes. Current Opinion in Chemical Biology, 11(2), pp. 182-187. (doi: 10.1016/j.cbpa.2007.01.684)
Kästner, J., Thiel, S., Senn, H.M. , Sherwood, P. and Thiel, W. (2007) Exploiting QM/MM capabilities in geometry optimization: A microiterative approach using electrostatic embedding. Journal of Chemical Theory and Computation, 3(3), pp. 1064-1072. (doi: 10.1021/ct600346p)
Senn, H.M. and Thiel, W. (2007) QM/MM methods for biological systems. Topics in Current Chemistry, 268, pp. 173-290. (doi: 10.1007/128_2006_084)
Kästner, J., Senn, H.M. , Thiel, S., Otte, N. and Thiel, W. (2006) QM/MM free-energy perturbation compared to thermodynamic integration and umbrella sampling: Application to an enzymatic reaction. Journal of Chemical Theory and Computation, 2(2), pp. 452-461. (doi: 10.1021/ct050252w)
Senn, H.M. , O'Hagan, D. and Thiel, W. (2005) Insight into enzymatic C-F bond formation from QM and QM/MM calculations. Journal of the American Chemical Society, 127(39), pp. 13643-13655. (doi: 10.1021/ja053875s)
Senn, H.M. , Thiel, S. and Thiel, W. (2005) Enzymatic hydroxylation in p-hydroxybenzoate hydroxylase: A case study for QM/MM molecular dynamics. Journal of Chemical Theory and Computation, 1(3), pp. 494-505. (doi: 10.1021/ct049844p)
Seth, M., Senn, H.M. and Ziegler, T. (2005) The influence of solvation and finite temperatures on the Wittig reaction: A theoretical study. Journal of Physical Chemistry A, 109(23), pp. 5136-5143. (doi: 10.1021/jp045318i)
Senn, H.M. and Ziegler, T. (2004) Oxidative addition of aryl halides to palladium(0) complexes: A density-functional study including solvation. Organometallics, 23(12), pp. 2980-2988. (doi: 10.1021/om049963n)
Senn, H.M. , Margl, P.M., Schmid, R., Ziegler, T. and Blöchl, P.E. (2003) Ab initio molecular dynamics with a continuum solvation model. Journal of Chemical Physics, 118(3), pp. 1089-1100. (doi: 10.1063/1.1528890)
Dupradeau, F., Sonnet, P., Guillaume, D., Senn, H.M. and Clivio, P. (2002) Ab initio study of the (5R)- and (5S)-TT pyrimidine h5(6-4) pyrimidone photoproducts. Implications on the design of new biologically relevant analogues. Journal of Organic Chemistry, 67(26), pp. 9140-9145. (doi: 10.1021/jo020604g)
Senn, H.M. (2001) Static DFT and ab initio molecular dynamics studies on catalytic alkene hydroamination. Abstracts of Papers of the American Chemical Society, 222, U394-U394.
Deubel, D.V., Frenking, G., Sundermeyer, J. and Senn, H.M. (2000) On the electronic character of oxygen-transfer reactions. Chemical Communications, 24, pp. 2469-2470. (doi: 10.1039/B006280O)
Senn, H.M. , Deubel, D.V., Blöchl, P.E., Togni, A. and Frenking, G. (2000) Phosphane lone-pair energies as a measure of ligand donor strengths and relation to activation energies. Journal of Molecular Structure: THEOCHEM, 506(1-3), p. 233. (doi: 10.1016/S0166-1280(00)00415-2)
Senn, H.M. , Blöchl, P.E. and Togni, A. (2000) Toward an alkene hydroamination catalyst: static and dynamic ab initio DFT studies. Journal of the American Chemical Society, 122(17), pp. 4098-4107. (doi: 10.1021/ja992689h)
Book Sections
Senn, H.M. (2013) Enzymatic chlorination/halogenation – computational studies. In: Roberts, G.C.K. (ed.) Encyclopedia of Biophysics. Series: Springer reference. Springer: Berlin, Germany, pp. 674-681. ISBN 9783642167119 (doi: 10.1007/978-3-642-16712-6_678)
Senn, H.M. (2013) Enzymatic fluorination – computational studies. In: Roberts, G.C.K. (ed.) Encyclopedia of Biophysics. Series: Springer reference. Springer: Berlin, Germany, pp. 681-685. ISBN 9783642167119 (doi: 10.1007/978-3-642-16712-6_677)
Blöchl, P.E., Senn, H.M. and Togni, A. (1999) Molecular reaction modeling from ab-initio molecular dynamics. In: Truhlar, D.G. and Morokuma, K. (eds.) Transition State Modeling for Catalysis. Series: ACS Symposium Series, 721. American Chemical Society: Washington, D.C., pp. 88-99. ISBN 9780841236103 (doi: 10.1021/bk-1999-0721.ch007)
Senn, H.M. , Türler, A. and Jost, D.T. (1994) On-line gas phase isothermal chromatography of po chlorides using OLGA III. In: PSI Annual Report. Paul Scherrer Institute: Villingen, p. 84.
Teaching
Teaching
Head of Chemistry-1
Chem-3: Symmetry and Bonding
Chem-4: Theoretical and Computational Chemistry
Research datasets
2023
Russell, B., Gonzalez Jimenez, M. , Tukachev, N., Hayes, L.-A., Chowdhury, T., Javornik, U., Mali, G., Tassieri, M. , Farnaby, J. , Senn, H. and Wynne, K. (2023) A second glass transition observed in single-component homogeneous liquids due to intramolecular vitrification. [Data Collection]
González-Jiménez, M. , Barnard, T., Russell, B., Tukachev, N. , Javornik, U., Hayes, L.-A., Farrell, A., Guinane, S., Senn, H. , Smith, A., Wilding, M., Mali, G., Nakano, M., Miyazaki, Y., McMillan, P., Sosso, G. C. and Wynne, K. (2023) Understanding the emergence of the boson peak in molecular glasses. [Data Collection]
2021
Gonzalez Jimenez, M. , Ramakrishnan, G., Tukachev, N., Senn, H. and Wynne, K. (2021) Low-frequency vibrational modes in G-quadruplexes reveal the mechanical properties of nucleic acids. [Data Collection]
2020
Pala, L., Senn, H. , Caldwell, S. , Prime, T. A., Warrington, S., Bright, T. P., Prag, H., Wilson, C. , Murphy, M. and Hartley, R. (2020) Enhancing the Mitochondrial Uptake of Phosphonium Cations by Carboxylic Acid Incorporation. [Data Collection]
Walton, F. , Bolling, J., Farrell, A., MacEwen, J., Syme, C. , Gonzalez Jimenez, M. , Senn, H. , Wilson, C. , Cinque, G. and Wynne, K. (2020) Polyamorphism mirrors polymorphism in the liquid–liquid transition of a molecular liquid. [Data Collection]
2016
Cioncoloni, G., Senn, H. , Sproules, S. , Wilson, C. and Symes, M. (2016) The Electronic and Solvatochromic Properties of [Co(L)(bipyridine)2]+ (L = o-catecholato, o-benzenedithiolato) Species: a Combined Experimental and Computational Study. [Data Collection]
Additional information
Awards
Dr sc nat (ETH Zurich), MRSC
Selected Recent Talks
Gordon Research Conference on Computational Chemistry, Les Diablerets (Switzerland), 2010.
"Multiscale Molecular Modelling", Edinburgh (UK), 2010.
ACS National Meeting, Philadelphia, PA (USA), 2008.
CMM “Users meet Developers” Workshop on QM/MM Simulations, Center for Molecular Modelling, University of Pennsylvania, Philadelphia, PA (USA), 2007.
Gordon Research Conference on Computational Chemistry, Les Diablerets (Switzerland), 2006.
