Repository of molecular dynamics simulations

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Repository of molecular dynamics simulations

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ACEMD5398
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CHARMM22*5398
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Amber Parm991531
OpenFF 1.3.01234

TIP3P14465
OPC427
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Classical MD15161
Markov state model (MSM)19
multiple-walker metadynamics8
Gaussian Accelerated MD6
Metainference cryo-EM (EMMI)6

trajectory15181
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15,314 simulations

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15,314 simulations

mdCATH 2h41A00
Antonio Mirarchi, Toni Giorgino, Gianni De Fabritiis
mdCATH: A Large-Scale MD Dataset for Data-Driven Computational Biophysics
No structurePublished 29 Jun 2026
mdCATH 2h21C01
Antonio Mirarchi, Toni Giorgino, Gianni De Fabritiis
mdCATH: A Large-Scale MD Dataset for Data-Driven Computational Biophysics
No structure

Published 29 Jun 2026

mdCATH 2h1cA00

Antonio Mirarchi, Toni Giorgino, Gianni De Fabritiis

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

No structurePublished 29 Jun 2026

mdCATH 2h09A02

Antonio Mirarchi, Toni Giorgino, Gianni De Fabritiis

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

No structurePublished 29 Jun 2026

mdCATH 2gzoA02

Antonio Mirarchi, Toni Giorgino, Gianni De Fabritiis

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

No structurePublished 29 Jun 2026

mdCATH 2gz4A00

Antonio Mirarchi, Toni Giorgino, Gianni De Fabritiis

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

No structurePublished 29 Jun 2026

mdCATH 2gysA01

Antonio Mirarchi, Toni Giorgino, Gianni De Fabritiis

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

No structurePublished 29 Jun 2026

mdCATH 2gy5A03

Antonio Mirarchi, Toni Giorgino, Gianni De Fabritiis

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

No structurePublished 29 Jun 2026

mdCATH 2gy5A02

Antonio Mirarchi, Toni Giorgino, Gianni De Fabritiis

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

No structurePublished 29 Jun 2026

mdCATH 2gy5A01

Antonio Mirarchi, Toni Giorgino, Gianni De Fabritiis

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

No structurePublished 29 Jun 2026

mdCATH 2gxaE01

Antonio Mirarchi, Toni Giorgino, Gianni De Fabritiis

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

No structurePublished 29 Jun 2026

mdCATH 2gw6A01

Antonio Mirarchi, Toni Giorgino, Gianni De Fabritiis

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

No structurePublished 29 Jun 2026

mdCATH 2gw4A00

Antonio Mirarchi, Toni Giorgino, Gianni De Fabritiis

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

No structurePublished 29 Jun 2026

mdCATH 2guzA00

Antonio Mirarchi, Toni Giorgino, Gianni De Fabritiis

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

No structurePublished 29 Jun 2026

mdCATH 2gutA00

Antonio Mirarchi, Toni Giorgino, Gianni De Fabritiis

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

No structurePublished 29 Jun 2026

mdCATH 2gu3A02

Antonio Mirarchi, Toni Giorgino, Gianni De Fabritiis

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

No structurePublished 29 Jun 2026

mdCATH 2gu3A01

Antonio Mirarchi, Toni Giorgino, Gianni De Fabritiis

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

No structurePublished 29 Jun 2026

mdCATH 2gt1A02

Antonio Mirarchi, Toni Giorgino, Gianni De Fabritiis

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

No structurePublished 29 Jun 2026

mdCATH 2gt1A01

Antonio Mirarchi, Toni Giorgino, Gianni De Fabritiis

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

No structurePublished 29 Jun 2026

mdCATH 2gscE00

Antonio Mirarchi, Toni Giorgino, Gianni De Fabritiis

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

No structurePublished 29 Jun 2026