LCBC

Our research interests are concentrated on ab initio MD methods based on density functional theory (Car-Parrinello simulations) and their application, adaption and extension to systems of chemical and/or biological interest.

Latest Publications

Limitations of Fixed-Point-Charge Force Fields for Metal Coordination Modes in Proteins: A Multilevel Study of Ca2+ in Integrin αVβ3

A. Levy; G. Frigerio; J. Grollier; P. Siani; C. Di Valentin et al. 

Journal of Chemical Theory and Computation. 2026. DOI : 10.1021/acs.jctc.6c01320.

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Differential targeting of the nucleosome surface and superhelical crevice sites with Ru and Os organometallic agents

A. Levy; Z. Adhireksan; T. von Erlach; G. Palermo; A. A. Nazarov et al. 

Nucleic Acids Research. 2026. Vol. 54, num. 14. DOI : 10.1101/2025.11.13.688318.

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Differential targeting of the nucleosome surface and superhelical crevice sites with Ru and Os organometallic agents

A. Levy; Z. Adhireksan; T. von Erlach; G. Palermo; A. A. Nazarov et al. 

Nucleic Acids Research. 2026. Vol. 54, num. 14. DOI : 10.1093/nar/gkag721.

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Steuerung der Rotation eines Guanidiniumkations durch Kation‐π‐Wechselwirkungen

H. Busch; L. Günzel; E. Bartalucci; R. Schuster; C. Zocher et al. 

Angewandte Chemie. 2026. DOI : 10.1002/ange.3934559.

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Controlling the Guanidinium Cation Rotation by Cation–π Interactions

H. Busch; L. Günzel; E. Bartalucci; R. Schuster; C. Zocher et al. 

Angewandte Chemie International Edition. 2026. DOI : 10.1002/anie.3934559.

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Mechanistic Insights into Li + Transport Enabled by Isolated Sulfur Species in Li 3 PS 4 Glasses

J. Pawelko; X. Rocquefelte; A. Tetenoire; D. Le Coq; L. Calvez et al. 

ACS Materials Letters. 2026. DOI : 10.1021/acsmaterialslett.6c00150.

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Electronic and Optical Properties of Paracyclophanes

V. Slama; U. Rothlisberger 

Chimia. 2026. Vol. 80, num. 4, p. 238 – 241. DOI : 10.2533/chimia.2026.238.

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Atom-centered electric multipole moments dynamically generated from QM/MM MD simulations

A. Levy; A. Antalik; J. M. H. Olsen; U. Roethlisberger 

The Journal of Chemical Physics. 2026. Vol. 164, num. 9. DOI : 10.1063/5.0312012.

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Fast and accurate simulation of Raman spectra of gold–organic systems

A. Tetenoire; V. R. Kannan; M. Kepenekian; A. Fihey 

Physical Chemistry Chemical Physics. 2026. DOI : 10.1039/d6cp02208a.

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Machine learning-enhanced multiple time-step ab initio molecular dynamics

F. Mouvet; N. J. Browning; P. Baudin; E. Liberatore; U. Rothlisberger 

The Journal of Chemical Physics. 2025. Vol. 163, num. 18. DOI : 10.1063/5.0288262.

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