Mirko Paulikat

Forschungszentrum Jülich — Germany

Medicine · Health Sciences

5h-index214citations16works0.02yr avg
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Research Topics

Drug Transport and Resistance Mechanisms(4), Mass Spectrometry Techniques and Applications(4), Analytical Chemistry and Chromatography(4), Protein Structure and Dynamics(3), Metal complexes synthesis and properties(3)

Publications16 total

Physical Chemistry of Chloroquine Permeation through the Cell Membrane with Atomistic Detail
Journal of Chemical Information and Modeling·2023· 4 citedOpen Access
Physical Chemistry of Drug Permeation through the Cell Membrane with Atomistic Detail
2023Open Access
Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations
Journal of Chemical Information and Modeling·2023· 51 citedOpen Access
CCDC 2171646: Experimental Crystal Structure Determination
The Cambridge Structural Database·2023Open Access
Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations
2023· 1 citedOpen Access
Proton Transfers to DNA in Native Electrospray Ionization Mass Spectrometry: A Quantum Mechanics/Molecular Mechanics Study
The Journal of Physical Chemistry Letters·2022· 5 citedOpen Access
Molecular Dynamics and Structural Studies of Zinc Chloroquine Complexes
Journal of Chemical Information and Modeling·2022· 10 citedOpen Access
Proton Transfers to DNA in Native Electrospray Ionization Mass Spectrometry: A QM/MM Study
2022Open Access
Molecular Dynamics and Structural Studies of Zinc Chloroquine Complexes
2022· 2 citedOpen Access
Molecular Dynamics and Structural Studies of Zinc Chloroquine Complexes
2022Open Access
BioExcel-2 deliverable D3.6 – Pre-Exascale showcase calculation and Use Case Final Report
Zenodo (CERN European Organization for Nuclear Research)·2022Open Access
Low-barrier hydrogen bonds in enzyme cooperativity
Nature·2019· 122 citedOpen Access
Computational Studies of ThDP-Dependent Enzymes
eDiss (Georg-August-Universität Göttingen)·2019
A high-throughput computational approach to UV-Vis spectra in protein mutants
Physical Chemistry Chemical Physics·2019· 3 cited
Computational Studies of ThDP-Dependent Enzymes
2019Open Access
Theoretical Studies of the Electronic Absorption Spectra of Thiamin Diphosphate in Pyruvate Decarboxylase
Biochemistry·2017· 16 citedOpen Access

Frequent Co-authors

Paolo Carloni(11), Emiliano Ippoliti(10), GiovanniMaria Piccini(6), Giulia Rossetti(6), Fabio Arnesano(6), Daniele Vitone(4), Florian Karl Schackert(4), Nils Schuth(4), Alessandra Barbanente(4), Adam H. Clark(4), Maarten Nachtegaal(4), Michael Haumann(4), Holger Dau(4), Silvano Geremia(4), Rita De Zorzi(4), Liliana Quintanar(4), Ricardo A. Mata(3), Kai Tittmann(2), Bharath Raghavan(2), Katya Ahmad(2)