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

Horizontal SoD COM-restrained +100 mV with prosECCo75 applied to all charged residues - replica 4
No authors listed
MD-A00C4I
Classical MD simulations of pre-embedded horizontal SoD in POPC:cholesterol (2:1) bilayers, simulated at +100 mV with COM-restraints and prosECCo75 applied to all charged residues (replica 4).
Published 10 Oct 2026GROMACS 2021.5TIP3PClassical MD1 replica

Horizontal SoD COM-unrestrained +100 mV with NBFIX - replica 4

No authors listed

MD-A00C4H

Classical MD simulations of pre-embedded horizontal SoD in POPC:cholesterol (2:1) bilayers, simulated at +100 mV with COM-unrestrained and NBFIX conditions (replica 4).

Structure preview of Horizontal SoD COM-unrestrained +100 mV with NBFIX - replica 4

Published 9 Oct 2026GROMACS 2021.5TIP3PClassical MD1 replica

Horizontal SoD COM-unrestrained +100 mV with NBFIX - replica 3

No authors listed

MD-A00C4G

Classical MD simulations of pre-embedded horizontal SoD in POPC:cholesterol (2:1) bilayers, simulated at +100 mV with COM-unrestrained and NBFIX conditions (replica 3).

Structure preview of Horizontal SoD COM-unrestrained +100 mV with NBFIX - replica 3

Published 9 Oct 2026GROMACS 2021.5TIP3PClassical MD1 replica

Horizontal SoD COM-restrained +100 mV with NBFIX - replica 1

No authors listed

MD-A00C4F

Classical MD simulations of pre-embedded horizontal SoD in POPC:cholesterol (2:1) bilayers, simulated at +100 mV with COM-restraints and NBFIX conditions (replica 1).

Structure preview of Horizontal SoD COM-restrained +100 mV with NBFIX - replica 1

Published 9 Oct 2026GROMACS 2021.5TIP3PClassical MD1 replica

Structural redefinition of CTL1 as a membrane-remodelling phospholipid-binding protein; Control lipid bilayer with no protein embedded

Modesto Orozco

MD-A00C4E

No description

Structure preview of Structural redefinition of CTL1 as a membrane-remodelling phospholipid-binding protein; Control lipid bilayer with no protein embedded

Published 23 Jul 2026GROMACS 2018.2TIP3PClassical MD1 replicaIRB Barcelona

Structural redefinition of CTL1 as a membrane-remodelling phospholipid-binding protein; Membrane-embedded CTL1 monomer

Modesto Orozco

MD-A00C4D

No description

Structure preview of Structural redefinition of CTL1 as a membrane-remodelling phospholipid-binding protein; Membrane-embedded CTL1 monomer

Published 23 Jul 2026GROMACS 2018.2TIP3PClassical MD1 replicaIRB Barcelona

Structural redefinition of CTL1 as a membrane-remodelling phospholipid-binding protein; Membrane-embedded CTL1 dimer

Modesto Orozco

MD-A00C4C

No description

Structure preview of Structural redefinition of CTL1 as a membrane-remodelling phospholipid-binding protein; Membrane-embedded CTL1 dimer

Published 16 Jul 2026GROMACS 2018.2TIP3PClassical MD1 replicaIRB Barcelona

HCN protonated

Somayeh Asgharpour

MD-A00C4B

Trajectory analysis of HCN protonated

Published 16 Jul 2026GROMACS 2021.1TIP3PClassical MD1 replicaMolecular Modelling for Drug Design (M4D) group, University of Torino, Torino, Italy

HCN deprotonated

Somayeh Asgharpour

MD-A00C4A

Trajectory analysis of HCN deprotonated

Published 16 Jul 2026GROMACS 2021.1TIP3PClassical MD1 replicaMolecular Modelling for Drug Design (M4D) group, University of Torino, Torino, Italy