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Journal of Chemical Information and Modeling
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June 15, 2023
Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations
Bharath Raghavan, Mirko Paulikat, Katya Ahmad, et al.
Journal of Chemical Information and Modeling
|
February 22, 2023
MiMiCPy: An Efficient Toolkit for MiMiC-Based QM/MM Simulations
Bharath Raghavan, Florian K Schackert, Andrea Levy, et al.
The Journal of Physical Chemistry Letters
|
February 10, 2025
Refining Ligand Poses in RNA/Ligand Complexes of Pharmaceutical Relevance: A Perspective by QM/MM Simulations and NMR Measurements
Gia Linh Hoang, Manuel Röck, Aldo Tancredi, et al.
The Journal of Chemical Physics
|
July 11, 2024
MiMiC: A high-performance framework for multiscale molecular dynamics simulations
Andrej Antalík, Andrea Levy, Sonata Kvedaravičiūtė, et al.
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Search research articles
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Showing results (21-30 of 24) with videos related to
Sort By:
Page
of 3
You have reached the last page of results.
This site can display upto 24 results.
Journal of Chemical Information and Modeling
|
June 15, 2023
Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations
Bharath Raghavan, Mirko Paulikat, Katya Ahmad, et al.
Journal of Chemical Information and Modeling
|
February 22, 2023
MiMiCPy: An Efficient Toolkit for MiMiC-Based QM/MM Simulations
Bharath Raghavan, Florian K Schackert, Andrea Levy, et al.
The Journal of Physical Chemistry Letters
|
February 10, 2025
Refining Ligand Poses in RNA/Ligand Complexes of Pharmaceutical Relevance: A Perspective by QM/MM Simulations and NMR Measurements
Gia Linh Hoang, Manuel Röck, Aldo Tancredi, et al.
The Journal of Chemical Physics
|
July 11, 2024
MiMiC: A high-performance framework for multiscale molecular dynamics simulations
Andrej Antalík, Andrea Levy, Sonata Kvedaravičiūtė, et al.
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of 3