MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry

• MiMiCPy-FM: A User-Friendly Force Matching Tool for Extending the Time Scale of QM/MM MD MiMiC Simulations

  2026 Journal of Chemical Information and Modeling article Physics and Astronomy Advanced Chemical Physics Studies Open access

  0

  citations
• DNET: A Graph-Based Tool and Workflow for Dynamic Hydrogen-Bond Networks and Applications for Visual Rhodopsins

  2026 Journal of Chemical Theory and Computation article Biochemistry, Genetics and Molecular Biology Receptor Mechanisms and Signaling

  3

  citations
• Metal coordination and enzymatic reaction of the glioma-target R132H isocitrate dehydrogenase 1: Insights by molecular simulations

  2025 PLoS ONE article Biochemistry, Genetics and Molecular Biology Protein Structure and Dynamics Open access

  2

  citations
• Refining Ligand Poses in RNA/Ligand Complexes of Pharmaceutical Relevance: A Perspective by QM/MM Simulations and NMR Measurements

  2025 The Journal of Physical Chemistry Letters article Computer Science Computational Drug Discovery Methods Open access

  4

  citations
• Transport mechanism of DgoT, a bacterial homolog of SLC17 organic anion transporters

  2024 The EMBO Journal article Medicine Drug Transport and Resistance Mechanisms Open access

  10

  citations
• MiMiC: A high-performance framework for multiscale molecular dynamics simulations

  2024 The Journal of Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access

  12

  citations
• How exascale computing can shape drug design: A perspective from multiscale QM/MM molecular dynamics simulations and machine learning-aided enhanced sampling algorithms

  2024 Current Opinion in Structural Biology review Computer Science Computational Drug Discovery Methods Open access

  20

  citations
• All-Atom Biomolecular Simulation in the Exascale Era

  2024 Journal of Chemical Theory and Computation article Biochemistry, Genetics and Molecular Biology Protein Structure and Dynamics

  15

  citations
• Transport mechanism of DgoT, a bacterial homolog of SLC17 organic anion transporters

  2024 bioRxiv (Cold Spring Harbor Laboratory) preprint Medicine Drug Transport and Resistance Mechanisms Open access

  2

  citations
• Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations

  2023 Journal of Chemical Information and Modeling article Physics and Astronomy Advanced Chemical Physics Studies Open access

  58

  citations
• MiMiCPy: An Efficient Toolkit for MiMiC-Based QM/MM Simulations

  2023 Journal of Chemical Information and Modeling article Physics and Astronomy Advanced Chemical Physics Studies Open access

  11

  citations
• Mechanism of Calcium Permeation in a Glutamate Receptor Ion Channel

  2023 Journal of Chemical Information and Modeling article Neuroscience Neuroscience and Neuropharmacology Research Open access

  24

  citations
• Proton Transfers to DNA in Native Electrospray Ionization Mass Spectrometry: A Quantum Mechanics/Molecular Mechanics Study

  2022 The Journal of Physical Chemistry Letters article Chemistry Mass Spectrometry Techniques and Applications Open access

  7

  citations
• Proton Transfers to DNA in Native Electrospray Ionization Mass Spectrometry: A QM/MM Study

  2022 bioRxiv (Cold Spring Harbor Laboratory) preprint Chemistry Mass Spectrometry Techniques and Applications Open access

  0

  citations
• Fluoride Transport and Inhibition Across CLC Transporters

  2022 Handbook of experimental pharmacology book-chapter Biochemistry, Genetics and Molecular Biology Ion channel regulation and function

  2

  citations
• Mechanisms Underlying Proton Release in CLC-type F–/H+ Antiporters

  2021 The Journal of Physical Chemistry Letters article Biochemistry, Genetics and Molecular Biology Ion channel regulation and function

  18

  citations
• Expanding the boundaries of ligand–target modeling by exascale calculations

  2021 Wiley Interdisciplinary Reviews Computational Molecular Science article Computer Science Computational Drug Discovery Methods Open access

  19

  citations
• Unfolding the prospects of computational (bio)materials modeling

  2020 The Journal of Chemical Physics article Decision Sciences Scientific Computing and Data Management Open access

  10

  citations
• Molecular Basis of CLC Antiporter Inhibition by Fluoride

  2020 Journal of the American Chemical Society article Biochemistry, Genetics and Molecular Biology Ion channel regulation and function Open access

  37

  citations
• MiMiC: Multiscale Modeling in Computational Chemistry

  2020 Frontiers in Molecular Biosciences article Physics and Astronomy Advanced Chemical Physics Studies Open access

  10

  citations

20 results