2025
Stress-mediated growth determines Escherichia coli division site morphogenesis,
P. Pelech, P.P. Navarro, A. Vettiger, L.H. Chao, & C. Allolio,
Proc. Natl. Acad. Sci. U.S.A. 122 (28) e2424441122
How Pore Formation in Complex Biological Membranes Is Governed by Lipid Composition, Mechanics, and Lateral Sorting
L. J. Starke, C. Allolio, and J. S. Hub
PNAS Nexus, 2025, 4 (3), pgaf033
2024
OrganL: Dynamic Triangulation of Biomembranes Using Curved Elements
C. Allolio, B. Fábián, and M. Dostalík
Biophys. J., 2024, 123 (12), 1553–1562
2023
Mitochondrial Membrane Model: Lipids, Elastic Properties, and the Changing Curvature of Cardiolipin
S. Konar, H. Arif, and C. Allolio
Biophys. J., 2023, 122 (21), 4274–4287
Are Lipid Properties the Same in Nanodiscs and Vesicles?
I. Schachter, C. Allolio, G. Khelashvili, and D. Harries
Biophys. J., 2023, 122 (3, Suppl. 1), 77a
2022
Cell Wall Synthesis and Remodeling Dynamics Determine Bacterial Division Site Architecture and Cell Shape
P. P. Navarro, A. Vettiger, V. Y. Ananda, P. Montero Llopis, C. Allolio, T. G. Bernhardt, and L. H. Chao
Nat. Microbiol., 2022, 7, 1621–1634
Modulation of Anionic Lipid Bilayers by Specific Interplay of Protons and Calcium Ions
Abhinav, P. Jurkiewicz, M. Hof, C. Allolio, and J. Sýkora
Biomolecules, 2022, 12 (12), 1894
Modeling the Mesoscopic Consequences of Specific Interactions on Biomembranes
C. Allolio, B. Fábián, and M. Dostalík
Biophys. J., 2022, 121 (3, Suppl. 1), 529a–530a
2021
Toward Rational Design of Polarity Probes by Noncovalent Functionalization of Phosphorene
H. Ghodrati and C. Allolio
J. Phys. Chem. C, 2021, 125 (47), 26099–26107
Calcium Ions Promote Membrane Fusion by Forming Negative-Curvature Inducing Clusters on Specific Anionic Lipids
C. Allolio and D. Harries
ACS Nano, 2021, 15 (8), 12880–12887
2020
Heterogeneous Electrofreezing of Super-Cooled Water on Surfaces of Pyroelectric Crystals Is Triggered by Trigonal Planar Ions
S. Curland, C. Allolio, L. Javitt, S. Dishon Ben-Ami, I. Weissbuch, D. Ehre, D. Harries, M. Lahav, and I. Lubomirsky
Angew. Chem. Int. Ed., 2020, 59 (43), 19250–19256
Bridges of Calcium Bicarbonate Tightly Couple Dipolar Lipid Membranes
L. Fink, C. Allolio, J. Feitelson, C. Tamburu, D. Harries, and U. Raviv
Langmuir, 2020, 36 (36), 10715–10724
Confinement in Nanodiscs Anisotropically Modifies Lipid Bilayer Elastic Properties
I. Schachter, C. Allolio, G. Khelashvili, and D. Harries
J. Phys. Chem. B, 2020, 124 (33), 7166–7175
2019
How Sugars Modify Caffeine Self-Association and Solubility: Resolving a Mechanism of Selective Hydrotropy
I. Shumilin, C. Allolio, and D. Harries
J. Am. Chem. Soc., 2019, 141 (45), 18056–18063
2018
Arginine-Rich Cell-Penetrating Peptides Induce Membrane Multilamellarity and Subsequently Enter via Formation of a Fusion Pore
C. Allolio, A. Magarkar, P. Jurkiewicz, K. Baxová, M. Javanainen, P. E. Mason, R. Šachl, M. Cebecauer, M. Hof, D. Horinek, V. Heinz, R. Rachel, C. M. Ziegler, A. Schröfel, and P. Jungwirth
Proc. Natl. Acad. Sci. U.S.A., 2018, 115 (47), 11923–11928
Arginine “Magic”: Guanidinium Like-Charge Ion Pairing from Aqueous Salts to Cell Penetrating Peptides
M. Vazdar, J. Heyda, P. E. Mason, G. Tesei, C. Allolio, M. Lund, and P. Jungwirth
Acc. Chem. Res., 2018, 51 (6), 1455–1464
H-Aggregation Effects Between π-Conjugated Chromophores in Cofacial Dimers and Trimers: Comparison of Theory and Single-Molecule Experiment
C. Allolio, T. Stangl, T. Eder, D. Schmitz, J. Vogelsang, S. Höger, D. Horinek, and J. M. Lupton
J. Phys. Chem. B, 2018, 122 (24), 6431–6441
A Local Instantaneous Surface Method for Extracting Membrane Elastic Moduli from Simulation: Comparison with Other Strategies
C. Allolio, A. Haluts, and D. Harries
Chem. Phys., 2018, 514, 31–43
Oligoether Carboxylate Counterions: An Innovative Way Toward Surfactant Ionic Liquids
E. Müller, L. Zahnweh, B. Estrine, O. Zech, C. Allolio, J. Heilmann, and W. Kunz
J. Mol. Liq., 2018, 251, 61–69
Older Publications
Orientation-Induced Adsorption of Hydrated Protons at the Air–Water Interface
S. I. Mamatkulov, C. Allolio, R. R. Netz, and D. J. Bonthuis
Angew. Chem. Int. Ed., 2017, 56 (50), 15846–15851
Increased Binding of Calcium Ions at Positively Curved Phospholipid Membranes
A. Magarkar, P. Jurkiewicz, C. Allolio, M. Hof, and P. Jungwirth
J. Phys. Chem. Lett., 2017, 8 (2), 518–523
Polar Solvent Fluctuations Drive Proton Transfer in Hydrogen Bonded Complexes of Carboxylic Acid with Pyridines: NMR, IR and ab Initio MD Study
B. Koeppe, S. A. Pylaeva, C. Allolio, D. Sebastiani, E. T. J. Nibbering, G. S. Denisov, H.-H. Limbach, and P. M. Tolstoy
Phys. Chem. Chem. Phys., 2017, 19 (2), 1010–1028
Dynamical Dimension to the Hofmeister Series: Insights from First-Principles Simulations
G. Bekçioğlu-Neff, C. Allolio, Y. S. Desmukh, M. R. Hansen, and D. Sebastiani
ChemPhysChem, 2016, 17 (8), 1166–1173
Guanidinium Pairing Facilitates Membrane Translocation
C. Allolio, K. Baxová, M. Vazdar, and P. Jungwirth
J. Phys. Chem. B, 2016, 120 (1), 143–153
Oligoether Substituted Bis-NHC Palladium and Platinum Complexes for Aqueous Suzuki–Miyaura Coupling and Hydrosilylation
D. Munz, C. Allolio, D. Meyer, M. Micksch, L. Roessner, and T. Strassner
J. Organomet. Chem., 2015, 794, 330–335
Water Wires in Aqueous Solutions from First-Principles Calculations
G. Bekçioğlu, C. Allolio, and D. Sebastiani
J. Phys. Chem. B, 2015, 119 (10), 4053–4060
Proton Transfer in a Short Hydrogen Bond Caused by Solvation Shell Fluctuations: An ab Initio MD and NMR/UV Study of an (OHO)⁻ Bonded System
S. Pylaeva, C. Allolio, B. Koeppe, G. S. Denisov, H.-H. Limbach, D. Sebastiani, and P. M. Tolstoy
Phys. Chem. Chem. Phys., 2015, 17 (6), 4634–4644
Palladium Complexes with Chelating Bis-NHC Ligands in the Mizoroki–Heck Reaction—Mechanism and Electronic Effects, a DFT Study
C. Allolio and T. Strassner
J. Org. Chem., 2014, 79 (24), 12096–12105
An Ab Initio Microscope: Molecular Contributions to the Femtosecond Time-Dependent Fluorescence Shift of a Reichardt-Type Dye
C. Allolio, M. Sajadi, N. P. Ernsting, and D. Sebastiani
Angew. Chem. Int. Ed., 2013, 52 (6), 1813–1816
Competition Between Excited State Proton and OH⁻ Transport via a Short Water Wire: Solvent Effects Open the Gate
G. Bekçioğlu, C. Allolio, M. Ekimova, E. T. J. Nibbering, and D. Sebastiani
Phys. Chem. Chem. Phys., 2014, 16 (26), 13047–13051
H-Bonding Competition and Clustering in Aqueous LiI
C. Allolio, N. Salas-Illanes, Y. S. Desmukh, M. R. Hansen, and D. Sebastiani
J. Phys. Chem. B, 2013, 117 (34), 9939–9946
An Ab Initio Microscope: Molecular Contributions to the Femtosecond Time-Dependent Fluorescence Shift of a Reichardt-Type Dye
C. Allolio, M. Sajadi, N. P. Ernsting, and D. Sebastiani
Angew. Chem. Int. Ed., 2013, 52 (6), 1813–1816
From solvation to spectroscopy – electronic structure calculations as virtual experiments
C. Allolio, D. Sebastiani
Bunsen Magazin 15, 1, 4-11, 2013
First Principles Calculations of NMR Chemical Shifts of Liquid Water at an Amorphous Silica Interface
X. Y. Guo, T. Watermann, S. Keane, C. Allolio, and D. Sebastiani
Z. Phys. Chem., 2012, 226 (11–12), 1415–1424
Methoxyaryl Substituted Palladium Bis-NHC Complexes – Synthesis and Electronic Effects
D. Munz, C. Allolio, K. Döring, A. Poethig, T. Doert, H. Lang, and T. Straßner
Inorg. Chim. Acta, 2012, 392, 204–210
Approaches to the Solvation of the Molecular Probe N-Methyl-6-Quinolone in Its Excited State
C. Allolio and D. Sebastiani
Phys. Chem. Chem. Phys., 2011, 13 (36), 16395–16403
Electronic Effects of para-Substitution on the Melting Points of TAAILs
T. Schulz, S. Ahrens, D. Meyer, C. Allolio, A. Peritz, and T. Strassner
Chem. Asian J., 2011, 6 (3), 863–867