King's College London

Research portal

Dr Edina Rosta

  1. Combined Free-Energy Calculation and Machine Learning Methods for Understanding Ligand Unbinding Kinetics

    Badaoui, M., Buigues, P. J., Berta, D., Mandana, G. M., Gu, H., Földes, T., Dickson, C. J., Hornak, V., Kato, M., Molteni, C., Parsons, S. & Rosta, E., 12 Apr 2022, In: Journal of Chemical Theory and Computation. 18, 4, p. 2543-2555 13 p.

    Research output: Contribution to journalArticlepeer-review

  2. Position-Dependent Diffusion from Biased Simulations and Markov State Model Analysis

    Sicard, F., Koskin, V., Annibale, A. & Rosta, E., 13 Apr 2021, In: Journal of Chemical Theory and Computation. 17, 4, p. 2022-2033 12 p.

    Research output: Contribution to journalArticlepeer-review

  3. Mechanistic study of an immobilized molecular electrocatalyst by in situ gap-plasmon-assisted spectro-electrochemistry

    Wright, D., Lin, Q., Berta, D., Földes, T., Wagner, A., Griffiths, J., Readman, C., Rosta, E., Reisner, E. & Baumberg, J. J., Feb 2021, In: Nature Catalysis. 4, 2, p. 157-163 7 p.

    Research output: Contribution to journalArticlepeer-review

  4. Simulated tempering with irreversible Gibbs sampling techniques

    Faizi, F., Buigues, P. J., Deligiannidis, G. & Rosta, E., 7 Dec 2020, In: Journal of Chemical Physics. 153, 21, 0025775.

    Research output: Contribution to journalArticlepeer-review

  5. Molecular simulations unravel the molecular principles that mediate selective permeability of carboxysome shell protein

    Faulkner, M., Szabó, I., Weetman, S. L., Sicard, F., Huber, R. G., Bond, P. J., Rosta, E. & Liu, L. N., 1 Dec 2020, In: Scientific Reports. 10, 1, 17501.

    Research output: Contribution to journalArticlepeer-review

  6. Optical probes of molecules as nano-mechanical switches

    Kos, D., Di Martino, G., Boehmke, A., de Nijs, B., Berta, D., Földes, T., Sangtarash, S., Rosta, E., Sadeghi, H. & Baumberg, J. J., Dec 2020, In: Nature Communications. 11, 1, 5905.

    Research output: Contribution to journalArticlepeer-review

  7. Toward Understanding CB[7]-Based Supramolecular Diels-Alder Catalysis

    Berta, D., Szabó, I., Scherman, O. A. & Rosta, E., 6 Nov 2020, In: Frontiers in Chemistry. 8, 587084.

    Research output: Contribution to journalArticlepeer-review

  8. Breaking the Selection Rules of Spin-Forbidden Molecular Absorption in Plasmonic Nanocavities

    Ojambati, O. S., Deacon, W. M., Chikkaraddy, R., Readman, C., Lin, Q., Koczor-Benda, Z., Rosta, E., Scherman, O. A. & Baumberg, J. J., 16 Sep 2020, In: ACS Photonics. 7, 9, p. 2337-2342 6 p.

    Research output: Contribution to journalArticlepeer-review

  9. Efficient Irreversible Monte Carlo Samplers

    Faizi, F., Deligiannidis, G. & Rosta, E., 14 Apr 2020, In: Journal of Chemical Theory and Computation. 16, 4, p. 2124-2138 15 p.

    Research output: Contribution to journalArticlepeer-review

  10. Correlation Functions, Mean First Passage Times and the Kemeny Constant

    Kells, A., Koskin, V., Rosta, E. & Annibale, A., 14 Mar 2020, In: Journal of Chemical Physics. 152, 10, p. 1-13 104108.

    Research output: Contribution to journalArticlepeer-review

  11. Structural basis of second-generation HIV integrase inhibitor action and viral resistance

    Cook, N. J., Li, W., Berta, D., Badaoui, M., Ballandras-colas, A., Nans, A., Kotecha, A., Rosta, E., Engelman, A. N. & Cherepanov, P., 14 Feb 2020, In: Science. 367, 6479, p. 806-810 5 p.

    Research output: Contribution to journalArticlepeer-review

  12. Host-Guest Chemistry Meets Electrocatalysis: Cucurbit[6]uril on a Au Surface as a Hybrid System in CO2 Reduction

    Wagner, A., Ly, K. H., Heidary, N., Szabó, I., Földes, T., Assaf, K. I., Barrow, S. J., Sokołowski, K., Al-Hada, M., Kornienko, N., Kuehnel, M. F., Rosta, E., Zebger, I., Nau, W. M., Scherman, O. A. & Reisner, E., 3 Jan 2020, In: ACS Catalysis. 10, 1, p. 751-761 11 p.

    Research output: Contribution to journalArticlepeer-review

  13. Spectroscopic Evidence for Peptide-Bond-Selective Ultraviolet Photodissociation

    Pereverzev, A. Y., Koczor-Benda, Z., Saparbaev, E., N. Kopysov, V., Rosta, E. & Boyarkin, O. V., 2 Jan 2020, In: Journal of physical chemistry letters. 11, 1, p. 206-209 4 p.

    Research output: Contribution to journalLetterpeer-review

  14. Controlling the structure and photophysics of fluorophore dimers using multiple cucurbit[8]uril clampings

    Wu, G., Bae, Y. J., Olesińska, M., Antón-García, D., Szabó, I., Rosta, E., Wasielewski, M. R. & Scherman, O. A., 1 Jan 2020, In: Chemical Science. 11, 3, p. 812-825 14 p.

    Research output: Contribution to journalArticlepeer-review

  15. Inhibiting Analyte Theft in Surface-Enhanced Raman Spectroscopy Substrates: Sub-nanomolar quantitative drug detection

    De Nijs, B., Carnegie, C., Szabo, I., Grys, D. B., Chikkaraddy, R., Kamp, M., Barrow, S. J., Readman, C., Kleemann, M. E., Scherman, O. A., Rosta, E. & Baumberg, J. J., 22 Nov 2019, In: ACS Sensors. 4, 11, p. 2988-2996 9 p.

    Research output: Contribution to journalArticlepeer-review

  16. Markov Models of Molecular Kinetics

    Noé, F. & Rosta, E., 21 Nov 2019, In: Journal of Chemical Physics. 151, 19, 190401.

    Research output: Contribution to journalEditorialpeer-review

  17. Modular supramolecular dimerization of optically tunable extended aryl viologens

    Olesińska, M., Wu, G., Gómez-Coca, S., Antón-García, D., Szabó, I., Rosta, E. & Scherman, O. A., 12 Aug 2019, In: Chemical Science. 10, 38, p. 8806-8811 6 p.

    Research output: Contribution to journalArticlepeer-review

  18. Anomalously large spectral shifts near the quantum tunnelling limit in plasmonic rulers with subatomic resolution

    Readman, C., De Nijs, B., Szabó, I., Demetriadou, A., Greenhalgh, R., Durkan, C., Rosta, E., Scherman, O. A. & Baumberg, J. J., 13 Mar 2019, In: Nano Letters. 19, 3, p. 2051-2058 8 p.

    Research output: Contribution to journalLetterpeer-review

  19. Cucurbit[8]uril-mediated pseudo[2,3]rotaxanes

    Wu, G., Szabó, I., Rosta, E. & Scherman, O. A., 1 Jan 2019, In: Chemical Communications. 55, 88, p. 13227-13230 4 p.

    Research output: Contribution to journalArticlepeer-review

  20. Gas-phase structures reflect the pain-relief potency of enkephalin peptides

    Pereverzev, A. Y., Szabó, I., Kopysov, V. N., Rosta, E. & Boyarkin, O. V., 1 Jan 2019, In: Physical Chemistry Chemical Physics. 21, 41, p. 22700-22703 4 p.

    Research output: Contribution to journalArticlepeer-review

  21. Mean first passage times in variational coarse graining using Markov state models

    Kells, A., Mihalka, Z. E., Annibale, A. & Rosta, E., 2019, In: Journal of Chemical Physics. 150, 13, 14 p., 134107.

    Research output: Contribution to journalArticlepeer-review

  22. Room-Temperature Optical Picocavities below 1 nm3 Accessing Single-Atom Geometries

    Carnegie, C., Griffiths, J., De Nijs, B., Readman, C., Chikkaraddy, R., Deacon, W. M., Zhang, Y., Szabó, I., Rosta, E., Aizpurua, J. & Baumberg, J. J., 20 Dec 2018, In: Journal of physical chemistry letters. 9, 24, p. 7146-7151 6 p.

    Research output: Contribution to journalLetterpeer-review

  23. Representation of the qm subsystem for long-range electrostatic interaction in non-periodic ab initio qm/mm calculations

    Pan, X., Rosta, E. & Shao, Y., 29 Sep 2018, In: Molecules. 23, 10, 2500.

    Research output: Contribution to journalArticlepeer-review

  24. Calculating Kinetic Rates and Membrane Permeability from Biased Simulation

    Badaoui, M., Kells, A., Molteni, C., Dickson, C. J., Hornak, V. & Rosta, E., 24 Sep 2018, (E-pub ahead of print) In: JOURNAL OF PHYSICAL CHEMISTRY B.

    Research output: Contribution to journalArticlepeer-review

  25. Human DHEA sulfation requires direct interaction between PAPS synthase 2 and DHEA sulfotransferase SULT2A1

    Mueller, J. W., Idkowiak, J., Gesteira, T. F., Vallet, C., Hardman, R., Van den Boom, J., Dhir, V., Knauer, S. K., Rosta, E. & Arlt, W., 22 Jun 2018, In: Journal of Biological Chemistry. 293, 25, p. 9724-9735 12 p.

    Research output: Contribution to journalArticlepeer-review

  26. Limiting relaxation times from Markov state models

    Kells, A., Annibale, A. & Rosta, E., 22 Jun 2018, In: Journal of Chemical Physics. 149, 7, 9 p.

    Research output: Contribution to journalArticlepeer-review

  27. Dissecting RAF Inhibitor Resistance by Structure-based Modeling Reveals Ways to Overcome Oncogenic RAS Signaling

    Rukhlenko, O. S., Khorsand, F., Krstic, A., Rozanc, J., Alexopoulos, L. G., Rauch, N., Erickson, K. E., Hlavacek, W. S., Posner, R. G., Gómez-Coca, S., Rosta, E., Fitzgibbon, C., Matallanas, D., Rauch, J., Kolch, W. & Kholodenko, B. N., 2018, In: Cell Systems.

    Research output: Contribution to journalArticlepeer-review

  28. Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations

    Stelzl, L. S., Kells, A., Rosta, E. & Hummer, G., 12 Dec 2017, In: Journal of Chemical Theory and Computation. 13, 12, p. 6328-6342 15 p.

    Research output: Contribution to journalArticlepeer-review

  29. Insights into functions of the H channel of cytochrome c oxidase from atomistic molecular dynamics simulations

    Sharma, V., Jambrina, P. G., Kaukonen, M., Rosta, E. & Rich, P. R., 28 Nov 2017, In: Proceedings of National Academy of Sciences USA. 114, 48, p. E10339-E10348

    Research output: Contribution to journalArticlepeer-review

  30. Cucurbit[7]uril as a Supramolecular Artificial Enzyme for Diels-Alder Reactions

    Palma, A., Artelsmair, M., Wu, G., Lu, X., Barrow, S. J., Uddin, N., Rosta, E., Masson, E. & Scherman, O. A., 3 Nov 2017, In: ANGEWANDTE CHEMIE-INTERNATIONAL EDITION. 56, p. 6 1 p.

    Research output: Contribution to journalArticlepeer-review

  31. Peptide dimerization-dissociation rates from replica exchange molecular dynamics

    Leahy, C. T., Kells, A., Hummer, G., Buchete, N-V. & Rosta, E., 12 Oct 2017, In: Journal of Chemical Physics. 147, 15

    Research output: Contribution to journalArticlepeer-review

  32. Tracking Nanoelectrochemistry Using Individual Plasmonic Nanocavities

    di Martino, G., Turek, V. A., Lombardi, A., Szabo, I., de Nijs, B., Kuhn, A., Rosta, E. & Baumberg, J. J., 7 Jul 2017, In: Nano Letters. p. 4840-4845 6 p.

    Research output: Contribution to journalArticlepeer-review

  33. Understanding the Molecular Mechanism of the Ala-versus-Gly Concept Controlling the Product Specificity in Reactions Catalyzed by Lipoxygenases: A Combined Molecular Dynamics and QM/MM Study of Coral 8R-Lipoxygenase

    Saura, P., Suardíaz, R., Masgrau, L., González-Lafont, À., Rosta, E. & Lluch, J. M., 9 May 2017, In: ACS Catalysis. 7, 7, p. 4854-4866 13 p.

    Research output: Contribution to journalArticlepeer-review

  34. Modulating the oxidation of cucurbit[n]urils

    McCune, J., Rosta, E. & Scherman, O. A., 28 Jan 2017, In: ORGANIC AND BIOMOLECULAR CHEMISTRY. 15, 4, p. 998-1005 8 p.

    Research output: Contribution to journalArticlepeer-review

  35. Smart Supramolecular Sensing with Cucurbit[n]urils: Probing Hydrogen Bonding with SERS

    De Nijs, B., Kamp, M., Szabo, I., Barrow, S. J., Benz, F., Wu, G., Carnegie, C., Chikkaraddy, R., Wang, W., Deacon, W. M., Rosta, E., Baumberg, J. J. & Scherman, O. A., 2017, In: Faraday Discussions. 205, p. 505-515

    Research output: Contribution to journalArticlepeer-review

  36. Variational Identification of Markovian Transition States

    Martini, L., Kells, A., Covino, R., Hummer, G., Buchete, N. & Rosta, E., 2017, In: Physical Review X. 7, 3, 14 p., 031060.

    Research output: Contribution to journalArticlepeer-review

  37. Structural Characterization of Arginine Fingers: Identification of an Arginine Finger for the Pyrophosphatase dUTPases

    Nagy, G. N., Suardiaz, R., Lopata, A., Ozohanics, O., Vékey, K., Brooks, B. R., Leveles, I., Toth, J., Vértessy, B. G. & Rosta, E., 16 Nov 2016, In: Journal of the American Chemical Society. 138, 45, p. 15035-15045 11 p.

    Research output: Contribution to journalArticlepeer-review

  38. A Dynamic and Responsive Host in Action: Light-Controlled Molecular Encapsulation

    Ryan, S. T. J., Del Barrio, J., Suardiaz, R., Ryan, D. F., Rosta, E. & Scherman, O. A., 28 Oct 2016, In: ANGEWANDTE CHEMIE-INTERNATIONAL EDITION.

    Research output: Contribution to journalArticlepeer-review

  39. SARAH Domain-Mediated MST2-RASSF Dimeric Interactions

    Sánchez-sanz, G., Tywoniuk, B., Matallanas, D., Romano, D., Nguyen, L. K., Kholodenko, B. N., Rosta, E., Kolch, W. & Buchete, N., 7 Oct 2016, In: PLoS Computational Biology. 12, 10, 20 p., e1005051.

    Research output: Contribution to journalArticlepeer-review

  40. Coarse Master Equations for Binding Kinetics of Amyloid Peptide Dimers

    Leahy, C. T., Murphy, R. D., Hummer, G., Rosta, E. & Buchete, N., 21 Jul 2016, In: Journal of physical chemistry letters. 7, 14, p. 2676-2682 7 p.

    Research output: Contribution to journalArticlepeer-review

  41. Single-molecule strong coupling at room temperature in plasmonic nanocavities

    Chikkaraddy, R., De Nijs, B., Benz, F., Barrow, S. J., Scherman, O. A., Rosta, E., Demetriadou, A., Fox, P., Hess, O. & Baumberg, J. J., 7 Jul 2016, In: NATURE. 535, 4 p., 17974.

    Research output: Contribution to journalArticlepeer-review

  42. Light-regulated Molecular Trafficking in a Synthetic Water-soluble Host

    Del Barrio, J., Ryan, S. T. J., Jambrina, P. G., Rosta, E. & Scherman, O. A., 11 May 2016, In: Journal of the American Chemical Society. 138, 18, p. 5745-5748 4 p., 2.

    Research output: Contribution to journalArticlepeer-review

  43. Understanding the Mechanism of the Hydrogen Abstraction from Arachidonic Acid Catalyzed by the Human Enzyme 15-Lipoxygenase-2. A Quantum Mechanics/Molecular Mechanics Free Energy Simulation

    Suardíaz, R., Jambrina, P. G., Masgrau, L., González-Lafont, À., Rosta, E. & Lluch, J. M., 9 Mar 2016, In: Journal of Chemical Theory and Computation. 12, 4, p. 2079-2090 11 p.

    Research output: Contribution to journalArticlepeer-review

  44. Phosphorylation of RAF kinase dimers drives conformational changes that facilitate transactivation

    Jambrina, P. G., Rauch, N., Pilkington, R., Rybakova, K., Nguyen, L. K., Kholodenko, B. N., Buchete, N. V., Kolch, W. & Rosta, E., 18 Jan 2016, In: ANGEWANDTE CHEMIE-INTERNATIONAL EDITION. 55, 3, p. 983-986 4 p.

    Research output: Contribution to journalArticlepeer-review

  45. Deviation from the anti-Markovnikov rule: a computational study of the regio- and stereoselectivity of diene hydroboration reactions

    Hamdan, L., Abdel-maksoud, K., Radia, R., Boodram, J., Man, K. Y., Mcgregor, I., Munteanu, C., Muthu, K., Poddar, J., Roberts, J., Sadler, S., Siddiqi, N., Tam, S., Andreou, A., Scherman, O. A. & Rosta, E., 1 Jan 2016, In: THEORETICAL CHEMISTRY ACCOUNTS. 135, 1

    Research output: Contribution to journalArticlepeer-review

  46. Turning Cucurbit[8]uril into a Supramolecular Nanoreactor for Asymmetric Catalysis

    Zheng, L., Sonzini, S., Ambarwati, M., Rosta, E., Scherman, O. A. & Herrmann, A., 26 Oct 2015, In: ANGEWANDTE CHEMIE-INTERNATIONAL EDITION. 54, 44, p. 13007-13011 5 p.

    Research output: Contribution to journalArticlepeer-review

  47. MST2-RASSF protein-protein interactions through SARAH domains

    Sánchez-Sanz, G., Matallanas, D., Nguyen, L. K., Kholodenko, B. N., Rosta, E., Kolch, W. & Buchete, N-V., 5 Oct 2015, (E-pub ahead of print) In: BRIEFINGS IN BIOINFORMATICS.

    Research output: Contribution to journalArticlepeer-review

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