Allolio, Christoph, Balázs Fábián, and Mark Dostalík.
Modeling the mesoscopic consequences of specific interactions on biomembranes. (conference)
Biophys. J. 121.3 529a-530a. 2022

Konar, Sukanya, and Christoph Allolio.
Mitochondrial membranes: model lipid compositions, curvature elastic properties and the puzzle of cardiolipin. (conf.)
Biophys. J. 121.3 173a 2022


Paula P. Navarro, Andrea Vettiger, Virly Y. Ananda, Paula Montero Llopis, Christoph Allolio, Thomas G. Bernhardt, Luke H. Chao
Cell wall synthesis and remodeling dynamics determine bacterial division site architecture and cell shape
bioRxiv 2021.10.02.462887; doi:

Hanieh Ghodrati and Christoph Allolio*
Towards Rational Design of Polarity Probes by Noncovalent Functionalization of Phosphorene
J. Phys Chem. C 125 (47), 26099-26107 2021

Christoph Allolio* and Daniel Harries
Calcium Ions Promote Membrane Fusion by Forming Negative-Curvature Inducing Clusters on Specific Anionic Lipids
ACS Nano 15 (8), 12880-12887 2021


S. Curland†, C. Allolio† , L. Javitt, D. Ehre, D. Harries, M. Lahav, I. Lubomirsky
CO2 Catalyzes the Heterogeneous Ice nucleation as Discovered with
Pyroelectric Crystals Angew. Chem., Angew. Chem. Int. Ed. 59, 15575 2020

L. Fink†, C. Allolio†, J. Feitelson, C. Tamburu, D. Harries, U. Raviv
Adhesion of Dipolar Lipid Membranes by Calcium Bicarbonate Bridges,
Langmuir 36, 36, 10715–10724 2020

Itay Schachter, Christoph Allolio, George Khelashvili, Daniel Harries Confinement in Nanodiscs Anisotropically Modifies Lipid Bilayer Elastic Properties, J. Phys. Chem. B 124, 33, 7166–7175 2020


I. Shumilin, C. Allolio, D. Harries
How Sugars Modify Caffeine Self-Association and Solubility: Resolving a
Mechanism of Selective Hydrotropy, J. Am. Chem. Soc., 141, 45, 18056-18063


C. Allolio† , A. Magarkar† , P. Jurkiewicz, K. Baxova, P. E. Mason, R. Šachl,
M. Cebecauer, M. Hof, D. Horinek, V. Heinz, R. Rachel, C. Ziegler, A.
Schrofel, P. Jungwirth
Arginine-rich cell-penetrating peptides induce multilamellarity and
subsequently enter via formation of a fusion pore Proc. Natl. Acad. Sci.
U.S.A., 115, 11923-11928 2018

M. Vazdar, J. Heyda, P. E. Mason, G. Tesei, C. Allolio, M. Lund, P. Jungwirth
Arginine “Magic”: Guanidinium Like-Charge Ion Pairing from Aqueous Salts
to Cell Penetrating Peptides Acc. Chem. Res., 51, 1455–1464 2018

C. Allolio, Th. Stangl, Th. Eder, D. Schmitz, J. Vogelsang, S. Höger, D. Horinek, J. M. Lupton H-Aggregation Effects between π-Conjugated Chromophores in Cofacial Dimers and Trimers: Comparison of Theory and Single-Molecule Experiment J. Phys. Chem. B, 122, 6431–6441 2018

C. Allolio, A. Haluts, D. Harries
A local instantaneous surface method for extracting membrane elastic
moduli from simulation: Comparison with other strategies, Chem. Phys.,
514, 31-43 2018

E. Müller, L. Zahnweh, O. Zech, B. Estrine, C. Allolio, J. Heilmann, W. Kunz
Oligoether Carboxylate Counterions: An Innovative Way Towards Surfactant
Ionic Liquids J. Mol. Liq., 251, 61-69 2018

Older Publications

S. I. Mamatkulov, C. Allolio, R.R. Netz and D.J. Bonthuis
Orientation induces adsorption of the hydrated proton at the air-water
interface Angew. Chem. Int. Ed., 56, 15846-15851 2017

A. Magarkar, P. Jurkiewicz, C. Allolio, M. Hof and P. Jungwirth
Increased Binding of Calcium Ions at Positively Curved Phospholipid
Membranes J. Phys. Chem. Lett., 8, 518-523 2017

B. Koeppe, S. A. Pylaeva, C. Allolio, D. Sebastiani, E. T. J. Nibbering, G. S.
Denisov, H.-H. Limbach, P. M. Tolstoy
Polar solvent fluctuations drive proton transfer in hydrogen bonded complexes
of carboxylic acid with pyridines: NMR, IR and ab initio MD study Phys. Chem.
Chem. Phys., 19, 1010-1028 2017

G. Bekçioǧlu, C. Allolio, Deshmukh Y. S., Hansen M. R., Sebastiani D.
Dynamical Dimension to the Hofmeister Series: Insights from First-Principles
Simulations ChemPhysChem, 17, 1166-1173 2016

C. Allolio*, K. Baxova, M. Vazdar, P. Jungwirth
Guanidinium Pairing Facilitates Membrane Translocation J. Phys. Chem B.,
120, 143-153 2016

D. Munz, C. Allolio, D. Meyer, M. Micksch, L. Roessner, T. Strassner
Oligoether substituted bis-NHC palladium and platinum complexes for
aqueous Suzuki-Miyaura coupling and hydrosilylation J. Organomet. Chem., 794,
330-335 2015

G. Bekçioǧlu, C. Allolio, D. Sebastiani
Water Wires in Aqueous Solutions from First-Principles Calculations J. Phys.
Chem. B, 17, 4053-4060 2015

S. Pylaeva, C. Allolio, B. Koeppe, G. S. Denisov, H.-H. Limbach, D. Sebastiani
and P. M. Tolstoy
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 Phys. Chem.
Chem. Phys., 17, 4634-4644 2015

C. Allolio, T. Strassner
Palladium Complexes with Chelating Bis-NHC Ligands in the Mizoroki-Heck
Reaction-Mechanism and Electronic Effects, a DFT Study , J. Org. Chem., 79, 24,
12096-12105 2014

C. Allolio, F. Klameth, M. Vogel, D. Sebastiani
Ab Initio H2O in Realistic Hydrophilic Confinement, ChemPhysChem, 15, 18,
3955-3962 2014

G. Bekçioǧlu, C. Allolio, M. Ekimova, E. T. J. Nibbering, D. Sebastiani
−Competition between excited state proton and OH transport via a short water
wire: Solvent effects open the gate, Phys. Chem. Chem. Phys., 16, 13047-13051,

C. Allolio, N. Illanes, Y. S. Deshmukh, M.R. Hansen, D. Sebastiani
H-Bonding Competition and Clustering in Aqueous LiI, J. Phys. Chem. B 117,
34, 9939-9946, 2013

C. Allolio, M. Sajadi, N. P. Ernsting, D. Sebastiani
An ab initio microscope: water H-bonding and reorientational
contributions to the femtosecond time-dependent fluorescence shift of a
Reichardt-type dye, Angew. Chem. Int. Ed. 52, 6, 1813-1816, 2013

C. Allolio, D. Sebastiani
From solvation to spectroscopy – electronic structure calculations as virtual
experiments, Bunsen Magazin 15, 1, 4-11, 2013

X. Guo, T. Watermann, S. Keane, C. Allolio , D. Sebastiani
First Principles Calculations of NMR chemical shifts of Liquid Water at an
Amorphous Silica Interface Z. Phys. Chem. 226, 1415-1424, 2012

D. Munz, C. Allolio, K. Döring, A. Poethig, T. Doert, H. Lang, T. Strassner
Methoxyaryl Substituted Palladium bis-NHC Complexes – Synthesis and
Electronic Effects, Inorg. Chim. Acta. 392, 204-210, 2012

C. Allolio and D. Sebastiani, Approaches to the solvation of the molecular
probe N-methyl-6-quinolone in its excited state, Phys. Chem. Chem. Phys. 13,
16395- 16403, 2011

T. Schulz, S. Ahrens, D. Meyer, C. Allolio, A. Peritz, T. Strassner, Electronic
Effects of para-Substitution on the Melting Points of TAAILs, Chem. Asian J. 6,
863-867, 2011