Repository of molecular dynamics simulations

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Repository of molecular dynamics simulations

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15,314 simulations

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15,314 simulations

mdCATH 4a18Q01
Antonio Mirarchi, Toni Giorgino, Gianni De Fabritiis
MD-A00C2I
mdCATH: A Large-Scale MD Dataset for Data-Driven Computational Biophysics
Published 19 Jun 2026ACEMDTIP3PClassical MD25 replicasComputational Science Laboratory, Universitat Pompeu Fabra, Barcelona Biomedical Research Park (PRBB)

mdCATH 4a18O00

Antonio Mirarchi, Toni Giorgino, Gianni De Fabritiis

MD-A00C2H

mdCATH: A Large-Scale MD Dataset for Data-Driven Computational Biophysics

Published 19 Jun 2026ACEMDTIP3PClassical MD25 replicasComputational Science Laboratory, Universitat Pompeu Fabra, Barcelona Biomedical Research Park (PRBB)

mdCATH 4a18L02

Antonio Mirarchi, Toni Giorgino, Gianni De Fabritiis

MD-A00C2G

mdCATH: A Large-Scale MD Dataset for Data-Driven Computational Biophysics

Published 19 Jun 2026ACEMDTIP3PClassical MD25 replicasComputational Science Laboratory, Universitat Pompeu Fabra, Barcelona Biomedical Research Park (PRBB)

mdCATH 4a18H00

Antonio Mirarchi, Toni Giorgino, Gianni De Fabritiis

MD-A00C2F

mdCATH: A Large-Scale MD Dataset for Data-Driven Computational Biophysics

Published 19 Jun 2026ACEMDTIP3PClassical MD25 replicasComputational Science Laboratory, Universitat Pompeu Fabra, Barcelona Biomedical Research Park (PRBB)

mdCATH 4a17T00

Antonio Mirarchi, Toni Giorgino, Gianni De Fabritiis

MD-A00C2E

mdCATH: A Large-Scale MD Dataset for Data-Driven Computational Biophysics

Published 19 Jun 2026ACEMDTIP3PClassical MD25 replicasComputational Science Laboratory, Universitat Pompeu Fabra, Barcelona Biomedical Research Park (PRBB)

mdCATH 4a17S00

Antonio Mirarchi, Toni Giorgino, Gianni De Fabritiis

MD-A00C2D

mdCATH: A Large-Scale MD Dataset for Data-Driven Computational Biophysics

Published 19 Jun 2026ACEMDTIP3PClassical MD25 replicasComputational Science Laboratory, Universitat Pompeu Fabra, Barcelona Biomedical Research Park (PRBB)

mdCATH 3pyoY00

Antonio Mirarchi, Toni Giorgino, Gianni De Fabritiis

MD-A00C2C

mdCATH: A Large-Scale MD Dataset for Data-Driven Computational Biophysics

Published 19 Jun 2026ACEMDTIP3PClassical MD25 replicasComputational Science Laboratory, Universitat Pompeu Fabra, Barcelona Biomedical Research Park (PRBB)

mdCATH 1a05A00

Antonio Mirarchi, Toni Giorgino, Gianni De Fabritiis

MD-A00C2B

mdCATH: A Large-Scale MD Dataset for Data-Driven Computational Biophysics

Published 19 Jun 2026ACEMDTIP3PClassical MD25 replicasComputational Science Laboratory, Universitat Pompeu Fabra, Barcelona Biomedical Research Park (PRBB)

mdCATH 1a02F00

Antonio Mirarchi, Toni Giorgino, Gianni De Fabritiis

MD-A00C2A

mdCATH: A Large-Scale MD Dataset for Data-Driven Computational Biophysics

Published 19 Jun 2026ACEMDTIP3PClassical MD25 replicasComputational Science Laboratory, Universitat Pompeu Fabra, Barcelona Biomedical Research Park (PRBB)

mdCATH 153lA00

Antonio Mirarchi, Toni Giorgino, Gianni De Fabritiis

MD-A00C29

mdCATH: A Large-Scale MD Dataset for Data-Driven Computational Biophysics

Published 19 Jun 2026ACEMDTIP3PClassical MD25 replicasComputational Science Laboratory, Universitat Pompeu Fabra, Barcelona Biomedical Research Park (PRBB)

mdCATH 3kiqy00

Antonio Mirarchi, Toni Giorgino, Gianni De Fabritiis

MD-A00C28

mdCATH: A Large-Scale MD Dataset for Data-Driven Computational Biophysics

Published 19 Jun 2026ACEMDTIP3PClassical MD25 replicasComputational Science Laboratory, Universitat Pompeu Fabra, Barcelona Biomedical Research Park (PRBB)

mdCATH 2aw4U00

Antonio Mirarchi, Toni Giorgino, Gianni De Fabritiis

MD-A00C27

mdCATH: A Large-Scale MD Dataset for Data-Driven Computational Biophysics

Published 19 Jun 2026ACEMDTIP3PClassical MD25 replicasComputational Science Laboratory, Universitat Pompeu Fabra, Barcelona Biomedical Research Park (PRBB)

mdCATH 2xfzY00

Antonio Mirarchi, Toni Giorgino, Gianni De Fabritiis

MD-A00C26

mdCATH: A Large-Scale MD Dataset for Data-Driven Computational Biophysics

Published 18 Jun 2026ACEMDTIP3PClassical MD25 replicasComputational Science Laboratory, Universitat Pompeu Fabra, Barcelona Biomedical Research Park (PRBB)

Sulphonamides - Sulfisoxazole acetyl 0

Silvia Gervasoni, Giuliano Malloci, Andrea Bosin, et al.

MD-A007YB

1 μs-long MD simulation of Sulfisoxazole acetyl 0 antimicrobial compound from AB-DB dataset: Force-Field parameters, MD trajectories, QM-based data, and Descriptors of Antimicrobials

Structure preview of Sulphonamides - Sulfisoxazole acetyl 0

Published 15 Jun 2026TIP3PClassical MD1 replicaUniversity of Cagliari, Department of Physics, I-09042, Monserrato (Cagliari), Italy

Sulphonamides - Sulfadoxine -1

Silvia Gervasoni, Giuliano Malloci, Andrea Bosin, et al.

MD-A007YA

1 μs-long MD simulation of Sulfadoxine -1 antimicrobial compound from AB-DB dataset: Force-Field parameters, MD trajectories, QM-based data, and Descriptors of Antimicrobials

Structure preview of Sulphonamides - Sulfadoxine -1

Published 15 Jun 2026TIP3PClassical MD1 replicaUniversity of Cagliari, Department of Physics, I-09042, Monserrato (Cagliari), Italy

Sulphonamides - Sulfacarbamide -1

Silvia Gervasoni, Giuliano Malloci, Andrea Bosin, et al.

MD-A007Y9

1 μs-long MD simulation of Sulfacarbamide -1 antimicrobial compound from AB-DB dataset: Force-Field parameters, MD trajectories, QM-based data, and Descriptors of Antimicrobials

Structure preview of Sulphonamides - Sulfacarbamide -1

Published 15 Jun 2026TIP3PClassical MD1 replicaUniversity of Cagliari, Department of Physics, I-09042, Monserrato (Cagliari), Italy

Sulphonamides - Phthalylsulfacetamide -2

Silvia Gervasoni, Giuliano Malloci, Andrea Bosin, et al.

MD-A007Y8

1 μs-long MD simulation of Phthalylsulfacetamide -2 antimicrobial compound from AB-DB dataset: Force-Field parameters, MD trajectories, QM-based data, and Descriptors of Antimicrobials

Structure preview of Sulphonamides - Phthalylsulfacetamide -2

Published 15 Jun 2026TIP3PClassical MD1 replicaUniversity of Cagliari, Department of Physics, I-09042, Monserrato (Cagliari), Italy

Phenols - Triclosan 0

Silvia Gervasoni, Giuliano Malloci, Andrea Bosin, et al.

MD-A007Y7

1 μs-long MD simulation of Triclosan 0 antimicrobial compound from AB-DB dataset: Force-Field parameters, MD trajectories, QM-based data, and Descriptors of Antimicrobials

Structure preview of Phenols - Triclosan 0

Published 15 Jun 2026TIP3PClassical MD1 replicaUniversity of Cagliari, Department of Physics, I-09042, Monserrato (Cagliari), Italy

Macrolides - Solithromycin +1

Silvia Gervasoni, Giuliano Malloci, Andrea Bosin, et al.

MD-A007Y6

1 μs-long MD simulation of Solithromycin +1 antimicrobial compound from AB-DB dataset: Force-Field parameters, MD trajectories, QM-based data, and Descriptors of Antimicrobials

Structure preview of Macrolides - Solithromycin +1

Published 15 Jun 2026TIP3PClassical MD1 replicaUniversity of Cagliari, Department of Physics, I-09042, Monserrato (Cagliari), Italy

Macrolides - Descladinose azithromycin +2

Silvia Gervasoni, Giuliano Malloci, Andrea Bosin, et al.

MD-A007Y5

1 μs-long MD simulation of Descladinose azithromycin +2 antimicrobial compound from AB-DB dataset: Force-Field parameters, MD trajectories, QM-based data, and Descriptors of Antimicrobials

Structure preview of Macrolides - Descladinose azithromycin +2

Published 15 Jun 2026TIP3PClassical MD1 replicaUniversity of Cagliari, Department of Physics, I-09042, Monserrato (Cagliari), Italy