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Subject: Chemistry

1 to 10 of 71 Results

Replication Data for "Accelerated Molecular Dynamics for Peptide Folding: Benchmarking Different Combinations of Force Fields and Explicit Solvent Models" Jun 18, 2024 - nanoremedi - UMIL Contini, Alessandro, 2024, "Replication Data for "Accelerated Molecular Dynamics for Peptide Folding: Benchmarking Different Combinations of Force Fields and Explicit Solvent Models"", https://doi.org/10.13130/RD_UNIMI/4XVJVN, UNIMI Dataverse, V1 This dataset contains data for reproducing simulations described in Coppa et al., J. Chem. Inf. Model. 2023, 63, 10, 3030–3042; the "input" tree contains Amber input files for each simulation; the "starting_conformations" tree contains starting coordinates of each system in PDB f...
nanoremedi - UMIL(Università degli Studi di Milano) Jun 18, 2024nanoremedi Dataverse Nanoremedi dataverse by UMIL group
Replication Data for: Predicting the binding of small molecules to proteins through invariant representation of the molecular structure Apr 29, 2024 - Guido Tiana Dataverse Tiana, Guido, 2024, "Replication Data for: Predicting the binding of small molecules to proteins through invariant representation of the molecular structure", https://doi.org/10.13130/RD_UNIMI/5879ZG, UNIMI Dataverse, V1 Network parameters and datasets to reproduce the results of the article "Predicting the binding of small molecules to proteins through invariant representation of the molecular structure" by R. Beccaria, A. Lazzeri and G. Tiana. The scripts and the instructions can be obtained fr...
Linear Coupling Model Feb 15, 2024 - Quantum Rates Martinazzo, Rocco, 2024, "Linear Coupling Model", https://doi.org/10.13130/RD_UNIMI/BFQ87D, UNIMI Dataverse, V1 Results from quantum rate calculations of dissipative tunneling rates for a linear coupling model.
NonLinear Coupling Model A Feb 15, 2024 - Quantum Rates Martinazzo, Rocco, 2024, "NonLinear Coupling Model A", https://doi.org/10.13130/RD_UNIMI/WCZXRK, UNIMI Dataverse, V1 Dissipative tunneling rates and correlation function details for a non-linear coupling model (Model A)
NonLinear Coupling Model B Feb 15, 2024 - Quantum Rates Martinazzo, Rocco, 2024, "NonLinear Coupling Model B", https://doi.org/10.13130/RD_UNIMI/WHRHCT, UNIMI Dataverse, V1 Dissipative tunneing rates and correlation function details for a non-linear coupling model (Model B)
Quantum Rates(Università degli Studi di Milano) Feb 15, 2024CDTG - Martinazzo Dataverse
FISH-AI Standard Operating Procedures Feb 8, 2024 - Standard Operating Procedures Pavlovic, Radmila; Ribeiro, Ricardo; Szabó, Anna; Bitan, Amir; Kortner, Trond; Rebecca, Heavyside, 2020, "FISH-AI Standard Operating Procedures", https://doi.org/10.13130/RD_UNIMI/MW6R2N, UNIMI Dataverse, V9 This dataset contains SOPs that have been developed and shared among FISH-AI partners
Replication data for: "Hybrid Catalysts from Copper Biosorbing Bacterial Strains and Their Recycling for Catalytic Application in the Asymmetric Addition Reaction of B2(pin)2 on α,β-Unsaturated Chalcones" Feb 7, 2024 - Heavy Metal Bio-recovery and Valorization Zecchin, Sarah, 2024, "Replication data for: "Hybrid Catalysts from Copper Biosorbing Bacterial Strains and Their Recycling for Catalytic Application in the Asymmetric Addition Reaction of B2(pin)2 on α,β-Unsaturated Chalcones"", https://doi.org/10.13130/RD_UNIMI/TD9T4C, UNIMI Dataverse, V1 This dataset includes data related to the characterization of bacterial strains able to transform heavy metals.
Heavy Metal Bio-recovery and Valorization Feb 7, 2024Dipartimento di Scienze per gli Alimenti, la Nutrizione e l'Ambiente Facing the necessity to improve environmental and economic sustainability of industrial processes, Circular Economy strategies are essential in partnership with scientific research. At global and local levels, development goals are declined in the respect of needs for civil socie...

Replication Data for "Accelerated Molecular Dynamics for Peptide Folding: Benchmarking Different Combinations of Force Fields and Explicit Solvent Models"

Jun 18, 2024 - nanoremedi - UMIL

Contini, Alessandro, 2024, "Replication Data for "Accelerated Molecular Dynamics for Peptide Folding: Benchmarking Different Combinations of Force Fields and Explicit Solvent Models"", https://doi.org/10.13130/RD_UNIMI/4XVJVN, UNIMI Dataverse, V1

This dataset contains data for reproducing simulations described in Coppa et al., J. Chem. Inf. Model. 2023, 63, 10, 3030–3042; the "input" tree contains Amber input files for each simulation; the "starting_conformations" tree contains starting coordinates of each system in PDB f...

nanoremedi - UMIL(Università degli Studi di Milano)

Jun 18, 2024nanoremedi Dataverse

Nanoremedi dataverse by UMIL group

Replication Data for: Predicting the binding of small molecules to proteins through invariant representation of the molecular structure

Apr 29, 2024 - Guido Tiana Dataverse

Tiana, Guido, 2024, "Replication Data for: Predicting the binding of small molecules to proteins through invariant representation of the molecular structure", https://doi.org/10.13130/RD_UNIMI/5879ZG, UNIMI Dataverse, V1

Network parameters and datasets to reproduce the results of the article "Predicting the binding of small molecules to proteins through invariant representation of the molecular structure" by R. Beccaria, A. Lazzeri and G. Tiana. The scripts and the instructions can be obtained fr...

Linear Coupling Model

Feb 15, 2024 - Quantum Rates

Martinazzo, Rocco, 2024, "Linear Coupling Model", https://doi.org/10.13130/RD_UNIMI/BFQ87D, UNIMI Dataverse, V1

Results from quantum rate calculations of dissipative tunneling rates for a linear coupling model.

NonLinear Coupling Model A

Feb 15, 2024 - Quantum Rates

Martinazzo, Rocco, 2024, "NonLinear Coupling Model A", https://doi.org/10.13130/RD_UNIMI/WCZXRK, UNIMI Dataverse, V1

Dissipative tunneling rates and correlation function details for a non-linear coupling model (Model A)

NonLinear Coupling Model B

Feb 15, 2024 - Quantum Rates

Martinazzo, Rocco, 2024, "NonLinear Coupling Model B", https://doi.org/10.13130/RD_UNIMI/WHRHCT, UNIMI Dataverse, V1

Dissipative tunneing rates and correlation function details for a non-linear coupling model (Model B)

Quantum Rates(Università degli Studi di Milano)

Feb 15, 2024CDTG - Martinazzo Dataverse

FISH-AI Standard Operating Procedures

Feb 8, 2024 - Standard Operating Procedures

Pavlovic, Radmila; Ribeiro, Ricardo; Szabó, Anna; Bitan, Amir; Kortner, Trond; Rebecca, Heavyside, 2020, "FISH-AI Standard Operating Procedures", https://doi.org/10.13130/RD_UNIMI/MW6R2N, UNIMI Dataverse, V9

This dataset contains SOPs that have been developed and shared among FISH-AI partners

Replication data for: "Hybrid Catalysts from Copper Biosorbing Bacterial Strains and Their Recycling for Catalytic Application in the Asymmetric Addition Reaction of B2(pin)2 on α,β-Unsaturated Chalcones"

Feb 7, 2024 - Heavy Metal Bio-recovery and Valorization

Zecchin, Sarah, 2024, "Replication data for: "Hybrid Catalysts from Copper Biosorbing Bacterial Strains and Their Recycling for Catalytic Application in the Asymmetric Addition Reaction of B2(pin)2 on α,β-Unsaturated Chalcones"", https://doi.org/10.13130/RD_UNIMI/TD9T4C, UNIMI Dataverse, V1

This dataset includes data related to the characterization of bacterial strains able to transform heavy metals.

Heavy Metal Bio-recovery and Valorization

Feb 7, 2024Dipartimento di Scienze per gli Alimenti, la Nutrizione e l'Ambiente

Facing the necessity to improve environmental and economic sustainability of industrial processes, Circular Economy strategies are essential in partnership with scientific research. At global and local levels, development goals are declined in the respect of needs for civil socie...

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