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Metadynamics simulations of ligands binding to protein surfaces: a novel tool for rational drug design2023 Physical Chemistry Chemical Physics article Biochemistry, Genetics and Molecular Biology Protein Structure and Dynamics Open access
Ke Zuo, Agata Kranjc, Riccardo Capelli, Giulia Rossetti, Rachel Nechushtai, Paolo Carloni
16citations -
Diffusion Kinetics of Ba Cations in Perovskite BaTiO3: A Combined Tracer Diffusion and Metadynamics Study2026 Chemistry of Materials article Materials Science Ferroelectric and Piezoelectric Materials Open access
Sylvia Koerfer, Bianca Dißmann, Norman Schier, Han‐Ill Yoo, Manfred Martin, Roger A. De Souza
0citations -
The Sluggish Diffusion of Cations in CeO2 Probed through Molecular Dynamics and Metadynamics Simulations2023 Advanced Engineering Materials article Materials Science Catalytic Processes in Materials Science Open access
S. Körfer, Alexander Bonkowski, Joe Kler, P. D. Hatton, Blas Pedro Uberuaga, Roger A. De Souza
7citations -
Fine tuning of long-range interactions to describe the binding of adamantane and diamantane derivatives to a Cucurbit[7]uril-based synthetic receptor: Insights from metadynamics simulations2025 The Journal of Chemical Physics article Chemistry Supramolecular Chemistry and Complexes Open access
Amal Vijay, Giacomo Salvadori, Frank Biedermann, Giulia Rossetti, Paolo Carloni, Davide Mandelli
0citations -
Protonation Dynamics of Confined Ethanol–Water Mixtures in H-ZSM-5 from Machine Learning-Driven Metadynamics2025 SSRN Electronic Journal preprint Physics and Astronomy Spectroscopy and Quantum Chemical Studies Open access
Princy Jarngal, Benjamin A. Jackson, Simuck F. Yuk, Difan Zhang, Mal‐Soon Lee, Maria Cristina Menziani, +3 more
0citations -
A DFT-metadynamics study disclosing key properties of ring-opening polymerization catalysts to produce polyethercarbonate polyols from cyclic ethylene carbonate as part of an emerging CCU technology2023 Physical Chemistry Chemical Physics article Chemical Engineering Carbon dioxide utilization in catalysis Open access
Mojgan Heshmat, Matthias Leven, Olga Linker, Marina Sebastian, Christoph F. Gürtler, Martin R. Machat
5citations -
Protonation dynamics of confined ethanol–water mixtures in H-ZSM-5 from machine learning-driven metadynamics2026 Journal of Catalysis article Physics and Astronomy Spectroscopy and Quantum Chemical Studies Open access
Princy Jarngal, Benjamin A. Jackson, Simuck F. Yuk, Difan Zhang, Mal‐Soon Lee, Maria Cristina Menziani, +3 more
0citations -
CREST—A program for the exploration of low-energy molecular chemical space2024 The Journal of Chemical Physics article Chemistry Various Chemistry Research Topics Open access cited by 2 patents
Philipp Pracht, Stefan Grimme, Christoph Bannwarth, Fabian Bohle, Sebastian Ehlert, Gereon Feldmann, +7 more
571citations -
SuFEx-Enabled, Chemoselective Synthesis of Triflates, Triflamides and Triflimidates2021 ChemRxiv preprint Pharmacology, Toxicology and Pharmaceutics Fluorine in Organic Chemistry Open access
Bing‐Yu Li, Lauren Voets, Ruben Van Lommel, Fien Hoppenbrouwers, Mercedes Alonso, Steven H. L. Verhelst, +2 more
1citations -
Physical Chemistry of Drug Permeation through the Cell Membrane with Atomistic Detail2023 bioRxiv (Cold Spring Harbor Laboratory) preprint Biochemistry, Genetics and Molecular Biology Lipid Membrane Structure and Behavior Open access
Mirko Paulikat, GiovanniMaria Piccini, Emiliano Ippoliti, Giulia Rossetti, Fabio Arnesano, Paolo Carloni
0citations