King's College London

Research portal

Professor Carla Molteni

  1. Cyclopropyl Substituents Transform the Viscosity-Sensitive BODIPY Molecular Rotor into a Temperature Sensor

    Vyšniauskas, A., Cornell, B., Sherin, P. S., Maleckaite, K., Kubankova, M., Izquierdo, M. A., Vu, T. T., Volkova, Y. A., Budynina, E. M., Molteni, C. & Kuimova, M. K., 25 Jun 2021, In: ACS Sensors. 6, 6, p. 2158-2167 10 p.

    Research output: Contribution to journalArticlepeer-review

  2. Operando Measurement of Layer Breathing Modes in Lithiated Graphite

    Yadegari, H., Koronfel, M. A., Wang, K., Thornton, D. B., Stephens, I. E. L., Molteni, C., Haynes, P. D. & Ryan, M. P., 9 Apr 2021, In: ACS Energy Letters. 6, 4, p. 1633–1638 6 p.

    Research output: Contribution to journalArticlepeer-review

  3. Proline isomerization effects in the amyloidogenic protein β2-microglobulin

    Maschio, M. C., Fregoni, J., Molteni, C. & Corni, S., 6 Jan 2021, In: Physical Chemistry Chemical Physics. 23, 1, p. 356-367 12 p.

    Research output: Contribution to journalArticlepeer-review

  4. Cholesterol Content in the Membrane Promotes Key Lipid-Protein Interactions in a Pentameric Serotonin-Gated Ion Channel

    Crnjar, A. & Molteni, C., 3 Dec 2020, (Accepted/In press) In: Biointerphases. 15, 061018.

    Research output: Contribution to journalArticlepeer-review

  5. Time-resolved fluorescence anisotropy of a molecular rotor resolves microscopic viscosity parameters in complex environments

    Steinmark, I. E., Chung, P-H., Ziolek, R., Cornell, B., Smith, P., Levitt, J., Tregidgo, C., Molteni, C., Yahioglu, G., Lorenz, C. & Suhling, K., 1 Jun 2020, In: Small. 16, 22, 1907139.

    Research output: Contribution to journalArticlepeer-review

  6. Promoting transparency and reproducibility in enhanced molecular simulations

    The PLUMED consortium, 1 Aug 2019, In: NATURE METHODS. 16, 8, p. 670-673 4 p.

    Research output: Contribution to journalComment/debatepeer-review

  7. DeepIce: a Deep Neural Network Approach to Identify Ice and Water Molecules

    Fulford, M., Salvalaglio, M. & Molteni, C., 28 May 2019, In: JOURNAL OF CHEMICAL INFORMATION AND MODELING. 59, 5, p. 2141-2149 9 p.

    Research output: Contribution to journalArticlepeer-review

  8. Fluorescence lifetime imaging for viscosity and diffusion measurements

    Suhling, K., Teijeiro-Gonzalez, Y., Steinmark, I. E., James, A. L., Economou, A. M., Yahioglu, G., Le Marois, A., Hirvonen, L. M., Nedbal, J., Levitt, J. A., Chung, P. H., Dreiss, C. A., Beavil, A. J., Beavil, R. L., Ortiz-Zapater, E., Lorenz, C. D., Parsons, M., Crnjar, A., Cornell, B. & Molteni, C., 22 Feb 2019, Multiphoton Microscopy in the Biomedical Sciences XIX. Periasamy, A., So, P. T. C. & Konig, K. (eds.). SPIE, Vol. 10882. 1088210

    Research output: Chapter in Book/Report/Conference proceedingConference paperpeer-review

  9. Fluorescence Recovery After Photobleaching (FRAP) with simultaneous Fluorescence Lifetime and time-resolved Fluorescence Anisotropy Imaging (FLIM & tr-FAIM)

    Teijeiro-Gonzalez, Y., Le Marois, A., Economou, A. M., Hirvonen, L. M., Levitt, J. A., Beavil, A. J., Beavil, R. L., Crnjar, A., Molteni, C., Ortiz-Zapater, E., Parsons, M. & Suhling, K., 21 Feb 2019, Three-Dimensional and Multidimensional Microscopy: Image Acquisition and Processing XXVI. Brown, T. G. & Wilson, T. (eds.). SPIE, Vol. 10883. (Proceedings of SPIE ).

    Research output: Chapter in Book/Report/Conference proceedingConference paperpeer-review

  10. 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

  11. Mapping the conformational free energy of aspartic acid in the gas phase and in aqueous solution

    Comitani, F., Rossi, K., Ceriotti, M., Sanz Gonzalez, M. E. & Molteni, C., Apr 2017, In: Journal of Chemical Physics. 146, 14, 145102 .

    Research output: Contribution to journalArticlepeer-review

  12. Unravelling the Roles of Size, Ligands, and Pressure in the Piezochromic Properties of CdS Nanocrystals

    Corsini, N. R. C., Hine, N. D. M., Haynes, P. D. & Molteni, C., 8 Feb 2017, In: Nano Letters. 17, 2, p. 1042-1048 7 p.

    Research output: Contribution to journalLetterpeer-review

  13. The Free Energy Landscape of GABA Binding to a Pentameric Ligand-Gated Ion Channel and Its Disruption by Mutations

    Comitani, F., Limongelli, V. & Molteni, C., 12 Jul 2016, In: Journal of Chemical Theory and Computation. 12, 7, p. 3398-3406 9 p.

    Research output: Contribution to journalArticlepeer-review

  14. Pressure-Induced Amorphization and a New High Density Amorphous Metallic Phase in Matrix-Free Ge Nanoparticles

    Corsini, N. R. C., Zhang, Y., Little, W. R., Karatutlu, A., Ersoy, O., Haynes, P. D., Molteni, C., Hine, N. D. M., Hernandez, I., Gonzaez, J., Rodriguez, F., Brazhkin, V. V. & Sapelkin, A., 11 Nov 2015, In: Nano Letters. 15, 11, p. 7334-7340 7 p.

    Research output: Contribution to journalLetterpeer-review

  15. Structural Properties of Green Tea Catechins

    Botten, D., Fugallo, G., Fraternali, F. & Molteni, C., 14 Sep 2015, In: The journal of physical chemistry. B. 119, 40, p. 12860-12867 8 p.

    Research output: Contribution to journalArticlepeer-review

  16. Elucidating ligand binding and channel gating mechanisms in pentameric ligand-gated ion channels by atomistic simulations

    Comitani, F., Melis, C. & Molteni, C., Apr 2015, In: Biochemical Society Transactions. 43, p. 151-156 6 p.

    Research output: Contribution to journalArticlepeer-review

  17. Insights into the binding of GABA to the insect RDL receptor from atomistic simulations: a comparison of models

    Comitani, F., Cohen, N., Ashby, J., Botten, D., Lummis, S. C. R. & Molteni, C., Jan 2014, In: Journal of Computer-Aided Molecular Design. 28, 1, p. 35-48 14 p.

    Research output: Contribution to journalArticlepeer-review

  18. Simulations of nanocrystals under pressure: Combining electronic enthalpy and linear-scaling density-functional theory

    Corsini, N. R. C., Greco, A., Hine, N. D. M., Molteni, C. & Haynes, P. D., 30 Aug 2013, (E-pub ahead of print) In: Journal of Chemical Physics. 139, 8, 10 p., 084117.

    Research output: Contribution to journalArticlepeer-review

  19. GABA Binding to an Insect GABA Receptor: A Molecular Dynamics and Mutagenesis Study

    Ashby, J. A., McGonigle, I. V., Price, K. L., Cohen, N., Comitani, F., Dougherty, D. A., Molteni, C. & Lummis, S. C. R., 21 Nov 2012, In: Biophysical Journal. 103, 10, p. 2071-2081 11 p.

    Research output: Contribution to journalArticlepeer-review

  20. Interacting Lewis-X carbohydrate pairs in condensed phase

    Zucca, R., Boero, M., Massobrio, C., Molteni, C. & Cleri, F., 2011, In: JOURNAL OF PHYSICAL CHEMISTRY B. 115, p. 12599–12606

    Research output: Contribution to journalArticlepeer-review

  21. The Structure of Liquid Metal Surfaces: a First Principles Perspective

    Walker, B. G., Marzari, N. & Molteni, C., 2011, Metallic Systems: a Quantum Chemistry Perspective. Allison, T. C., Coskuner, O. & Gonzales, C. A. (eds.). Taylor & Francis, p. 135-162 8 p.

    Research output: Chapter in Book/Report/Conference proceedingChapter

  22. Rapid desensitization of the rat alpha 7 nAChR is facilitated by the presence of a proline residue in the outer beta-sheet

    McCormack, T. J., Melis, C., Colon, J., Gay, E. A., Mike, A., Karoly, R., Lamb, P. W., Molteni, C. & Yakel, J. L., Nov 2010, In: The Journal of Physiology. 588, 22, p. 4415 - 4429 15 p.

    Research output: Contribution to journalArticlepeer-review

  23. Constant pressure molecular dynamics simulations for ellipsoidal, cylindrical and cuboidal nano-objects based on inertia tensor information

    Bealing, C., Fugallo, G., Martonak, R. & Molteni, C., 14 Aug 2010, In: Physical Chemistry Chemical Physics. 12, 30, p. 8542 - 8550 9 p.

    Research output: Contribution to journalArticlepeer-review

  24. The wurtzite to rock salt transition in CdSe: A comparison between molecular dynamics and metadynamics simulations

    Bealing, C., Martonak, R. & Molteni, C., Feb 2010, In: SOLID STATE SCIENCES. 12, 2, p. 157 - 162 6 p.

    Research output: Contribution to journalArticlepeer-review

  25. Modeling the Excited States of Biological Chromophores within Many-Body Green's Function Theory

    Ma, Y., Rohlfing, M. & Molteni, C., 12 Jan 2010, In: Journal of Chemical Theory and Computation. 6, 1, p. 257 - 265 9 p.

    Research output: Contribution to journalArticlepeer-review

  26. Excited states of biological chromophores studied using many-body perturbation theory: Effects of resonant-antiresonant coupling and dynamical screening

    Ma, Y., Rohlfing, M. & Molteni, C., 4 Dec 2009, In: Physical Review B. 80, 24, 241405.

    Research output: Contribution to journalArticlepeer-review

  27. Trans-cis Switching Mechanisms in Proline Analogues and Their Relevance for the Gating of the 5-HT3 Receptor

    Melis, C., Bussi, G., Lummis, S. C. R. & Molteni, C., 3 Sep 2009, In: JOURNAL OF PHYSICAL CHEMISTRY B. 113, 35, p. 12148 - 12153 6 p.

    Research output: Contribution to journalArticlepeer-review

  28. Mechanism of Action of Cyclophilin A Explored by Metadynamics Simulations

    Leone, V., Lattanzi, G., Molteni, C. & Carloni, P., Mar 2009, In: PL o S Computational Biology. 5, 3, e1000309.

    Research output: Contribution to journalArticlepeer-review

  29. Chemical and protein shifts in the spectrum of the photoactive yellow protein: a time-dependent density functional theory/molecular mechanics study

    Gonzalez, E. M., Guidoni, L. & Molteni, C., 2009, In: Physical Chemistry Chemical Physics. 11, 22, p. 4556 - 4563 8 p.

    Research output: Contribution to journalArticlepeer-review

  30. Pressure-induced structural phase transitions in CdSe: A metadynamics study

    Bealing, C., Martonak, R. & Molteni, C., 2009, In: Journal of Chemical Physics. 130, 12, 7 p., 124712.

    Research output: Contribution to journalArticlepeer-review

  31. Molecular Dynamics Simulations of GABA Binding to the GABA(C) Receptor: The Role of Arg(104)

    Melis, C., Lummis, S. C. R. & Molteni, C., 1 Nov 2008, In: Biophysical Journal. 95, 9, p. 4115 - 4123 9 p.

    Research output: Contribution to journalArticlepeer-review

  32. In-plane structure and ordering at liquid sodium surfaces and interfaces from ab initio molecular dynamics

    Walker, B. G., Marzari, N. & Molteni, C., 2007, In: Journal of Chemical Physics. 127, 13, p. 134703 1 p., 134703.

    Research output: Contribution to journalArticlepeer-review

  33. Exploring the Binding of Serotonin to the 5-HT3 Receptor by Density Functional Theory

    Melis, C., Chau, P-L., Lummis, S. C. R., Price, K. L. & Molteni, C., 28 Dec 2006, In: JOURNAL OF PHYSICAL CHEMISTRY B. 110, 51, p. 26313 - 26319 7 p.

    Research output: Contribution to journalArticlepeer-review

  34. Layering at liquid metal surfaces: Friedel oscillations and confinement effects

    Walker, B. G., Marzari, N. & Molteni, C., 17 May 2006, In: JOURNAL OF PHYSICS CONDENSED MATTER. 18, 19, p. L269 - L275

    Research output: Contribution to journalArticlepeer-review

  35. Ab initio studies of layering behavior of liquid sodium surfaces and interfaces

    Walker, B. G., Marzari, N. & Molteni, C., 7 May 2006, In: Journal of Chemical Physics. 124, 17, 174702.

    Research output: Contribution to journalArticlepeer-review

  36. Polyamorphism in silicon nanocrystals under pressure

    Molteni, C. & Martonak, R., 5 Sep 2005, In: Chemphyschem : A European journal of chemical physics and physical chemistry. 6, 9, p. 1765 - 1768 4 p.

    Research output: Contribution to journalArticlepeer-review

  37. Structural relaxations in electronically excited poly(para-phenylene)

    Artacho, E., Rohlfing, M., Cote, M., Haynes, P. D., Needs, R. J. & Molteni, C., 10 Sep 2004, In: Physical Review Letters. 93, 11, p. 116401-1-116401-4 116401.

    Research output: Contribution to journalArticlepeer-review

  38. Ab initio molecular dynamics of metal surfaces

    Walker, B. G., Molteni, C. & Marzari, N., 7 Jul 2004, In: JOURNAL OF PHYSICS CONDENSED MATTER. 16, 26, p. S2575 - S2596

    Research output: Contribution to journalArticlepeer-review

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