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Papers matching “molecular dynamics simulation” 21

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Molecular Dynamics Simulation Data for "Polyamine dysregulation causes resistance to sodium channel–targeting antiseizure medications"
2026 Zenodo (CERN European Organization for Nuclear Research) dataset Open access

Alessia Piergentili, Simone Albani, Giulia Rossetti

0

citations
Molecular Dynamics Simulation Data for "Polyamine dysregulation causes resistance to sodium channel–targeting antiseizure medications"
2026 Zenodo (CERN European Organization for Nuclear Research) dataset Open access

Alessia Piergentili, Simone Albani, Giulia Rossetti

0

citations
Rational design of small molecule antagonists of the gastrin-releasing peptide receptor: insights from molecular dynamics simulations
2026 Zenodo (CERN European Organization for Nuclear Research) dataset Open access

Camilla Guccione, Silvia Gervasoni, Giulia Rossetti, Giuliano Malloci

0

citations
Rational design of small molecule antagonists of the gastrin-releasing peptide receptor: insights from molecular dynamics simulations
2026 Zenodo (CERN European Organization for Nuclear Research) dataset Open access

Camilla Guccione, Silvia Gervasoni, Giulia Rossetti, Giuliano Malloci

0

citations
Data supporting "Atomistic Insights into Hydrogen-Bonded Supramolecular Capsule Assembly Dynamics"
2023 Zenodo (CERN European Organization for Nuclear Research) dataset Chemistry Crystallography and molecular interactions Open access

Riccardo Capelli, GiovanniMaria Piccini

0

citations
Data supporting "Atomistic Insights into Hydrogen-Bonded Supramolecular Capsule Assembly Dynamics"
2023 Zenodo (CERN European Organization for Nuclear Research) dataset Chemistry Crystallography and molecular interactions Open access

Riccardo Capelli, GiovanniMaria Piccini

0

citations
MD simulation trajectory for Heterogenous lipid bilayer with no counter-ions
2023 Zenodo (CERN European Organization for Nuclear Research) dataset Biochemistry, Genetics and Molecular Biology Lipid Membrane Structure and Behavior Open access

Suman Samantray

0

citations
MD simulation trajectory for Heterogenous lipid bilayer with 150mM CaCl2 concentration
2023 Zenodo (CERN European Organization for Nuclear Research) dataset Biochemistry, Genetics and Molecular Biology Lipid Membrane Structure and Behavior Open access

Suman Samantray

0

citations
MD simulation trajectory for Heterogenous lipid bilayer with no counter-ions
2023 Zenodo (CERN European Organization for Nuclear Research) dataset Biochemistry, Genetics and Molecular Biology Lipid Membrane Structure and Behavior Open access

Suman Samantray

0

citations
MD simulation trajectory for Heterogenous lipid bilayer with 150mM CaCl2 concentration
2023 Zenodo (CERN European Organization for Nuclear Research) dataset Biochemistry, Genetics and Molecular Biology Lipid Membrane Structure and Behavior Open access

Suman Samantray

0

citations
Datasets for manuscript "Exploring Chemistry and Catalysis by Biasing Skewed Distributions via Deep Learning"
2025 Zenodo (CERN European Organization for Nuclear Research) dataset Open access

Zhikun Zhang

1

citations
Datasets for manuscript "Exploring Chemistry and Catalysis by Biasing Skewed Distributions via Deep Learning"
2025 Zenodo (CERN European Organization for Nuclear Research) dataset Open access

Zhikun Zhang

0

citations
Supporting data for "The Elusive Nature of Aromatic Carbocation Intermediates in Confined Catalytic Environments"
2026 Zenodo (CERN European Organization for Nuclear Research) dataset Open access

Chintu Das, Princy Jarngal, Fabian Berger, Abhishek Khetan, GiovanniMaria Piccini

0

citations
Supporting data for "The Elusive Nature of Aromatic Carbocation Intermediates in Confined Catalytic Environments"
2026 Zenodo (CERN European Organization for Nuclear Research) dataset Open access

Chintu Das, Princy Jarngal, Fabian Berger, Abhishek Khetan, GiovanniMaria Piccini

0

citations
Unexpected single ligand occupancy and negative cooperativity in the SARS-CoV-2 Main protease
2023 Zenodo (CERN European Organization for Nuclear Research) dataset Computer Science Computational Drug Discovery Methods Open access

Simone Albani, Elisa Costanzi, Gia Linh Hoang, Maria Kuzikov, Marcus Frings, Narjes Ansari, +9 more

0

citations
Unexpected single ligand occupancy and negative cooperativity in the SARS-CoV-2 Main protease
2023 Zenodo (CERN European Organization for Nuclear Research) dataset Computer Science Computational Drug Discovery Methods Open access

Simone Albani, Elisa Costanzi, Gia Linh Hoang, Maria Kuzikov, Marcus Frings, Narjes Ansari, +9 more

0

citations
Precise Mechanochemical Scission of DNA Guided by Secondary Structures
2026 Zenodo (CERN European Organization for Nuclear Research) dataset Open access

Johannes Hahmann, Arjuna Selvakumar, Boris N. Schüpp, Montgomery Labudda, Yuanxu Zhou, Gurudas Chakraborty, +1 more

0

citations
Precise Mechanochemical Scission of DNA Guided by Secondary Structures
2026 Zenodo (CERN European Organization for Nuclear Research) dataset Open access

0

citations
Supporting data for "Mechanism of Alkene Skeletal Isomerization in Zeolites Revealed by Coupled-Cluster Accurate free energy Simulations"
2026 Zenodo (CERN European Organization for Nuclear Research) dataset Open access

Chintu Das, Merlin Haaf, GiovanniMaria Piccini

0

citations
Supporting data for "Mechanism of Alkene Skeletal Isomerization in Zeolites Revealed by Coupled-Cluster Accurate free energy Simulations"
2026 Zenodo (CERN European Organization for Nuclear Research) dataset Open access

Chintu Das, Merlin Haaf, GiovanniMaria Piccini

0

citations
Supporting data for "Mechanism of Alkene Skeletal Isomerization in Zeolites Revealed by Coupled-Cluster Accurate free energy Simulations"
2026 Zenodo (CERN European Organization for Nuclear Research) dataset Open access

Chintu Das, Merlin Haaf, GiovanniMaria Piccini

0

citations

21 results