Repository of molecular dynamics simulations
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7,397 simulations
MD simulations of DNMT1 and its disease-associated mutations - D490E-P491Y
Song Xie, Paolo Carloni
Mutations in the DNA methyltransferase 1 (DNMT1) gene can lead to neurodegenerative diseases, including autosomal dominant cerebellar ataxia-deafness and neuropathy (ADCA-DN) and hereditary sensory and autonomic neuropathy type 1E (HSAN1E). This project presents four independent, all-atom, two-microsecond molecular dynamics (MD) simulations of wild-type DNMT1 and three ADCA-DN variants, as well as two HSAN1E variants.
No structurePublished 24 Jun 2026MD simulations of DNMT1 and its disease-associated mutations - WT
Song Xie, Paolo Carloni
Mutations in the DNA methyltransferase 1 (DNMT1) gene can lead to neurodegenerative diseases, including autosomal dominant cerebellar ataxia-deafness and neuropathy (ADCA-DN) and hereditary sensory and autonomic neuropathy type 1E (HSAN1E). This project presents four independent, all-atom, two-microsecond molecular dynamics (MD) simulations of wild-type DNMT1 and three ADCA-DN variants, as well as two HSAN1E variants.
No structurePublished 24 Jun 2026MD simulation of Mus musculus DOCK7
Paolo Carloni, Song Xie, Ke Zuo
The all-atom molecular dynamics (MD) simulation trajectory of dedicator of cytokinesis 7 (DOCK7; 1000 ns).
No structurePublished 22 Jun 2026MD simulations of Mus musculus DNMT1
Paolo Carloni, Song Xie, Ke Zuo
The all-atom molecular dynamics (MD) simulation trajectory of DNA methyltransferase 1 (DNMT1; 400 ns) and dedicator of cytokinesis 7 (DOCK7; 1000 ns).
No structurePublished 22 Jun 2026MD simulations of DNMT1 and its disease-associated mutations - Y495C
Song Xie, Paolo Carloni
Mutations in the DNA methyltransferase 1 (DNMT1) gene can lead to neurodegenerative diseases, including autosomal dominant cerebellar ataxia-deafness and neuropathy (ADCA-DN) and hereditary sensory and autonomic neuropathy type 1E (HSAN1E). This project presents four independent, all-atom, two-microsecond molecular dynamics (MD) simulations of wild-type DNMT1 and three ADCA-DN variants, as well as two HSAN1E variants.
No structurePublished 22 Jun 2026MD simulations of DNMT1 and its disease-associated mutations - V590F
Song Xie, Paolo Carloni
Mutations in the DNA methyltransferase 1 (DNMT1) gene can lead to neurodegenerative diseases, including autosomal dominant cerebellar ataxia-deafness and neuropathy (ADCA-DN) and hereditary sensory and autonomic neuropathy type 1E (HSAN1E). This project presents four independent, all-atom, two-microsecond molecular dynamics (MD) simulations of wild-type DNMT1 and three ADCA-DN variants, as well as two HSAN1E variants.
No structurePublished 22 Jun 2026MD simulations of DNMT1 and its disease-associated mutations - G589A
Song Xie, Paolo Carloni
Mutations in the DNA methyltransferase 1 (DNMT1) gene can lead to neurodegenerative diseases, including autosomal dominant cerebellar ataxia-deafness and neuropathy (ADCA-DN) and hereditary sensory and autonomic neuropathy type 1E (HSAN1E). This project presents four independent, all-atom, two-microsecond molecular dynamics (MD) simulations of wild-type DNMT1 and three ADCA-DN variants, as well as two HSAN1E variants.
No structurePublished 22 Jun 2026MD simulations of DNMT1 and its disease-associated mutations - A554V
Song Xie, Paolo Carloni
Mutations in the DNA methyltransferase 1 (DNMT1) gene can lead to neurodegenerative diseases, including autosomal dominant cerebellar ataxia-deafness and neuropathy (ADCA-DN) and hereditary sensory and autonomic neuropathy type 1E (HSAN1E). This project presents four independent, all-atom, two-microsecond molecular dynamics (MD) simulations of wild-type DNMT1 and three ADCA-DN variants, as well as two HSAN1E variants.
No structurePublished 22 Jun 2026MDBind 6min 2
Pierre-yves Libouban, Pascal Bonnet, Samia Aci-Sèche
10 ns simulation of 6min pdb structure from MDBind dataset, a dynamic view of the PDBBind database
No structurePublished 10 Jun 2026MDBind 6giu
Pierre-yves Libouban, Pascal Bonnet, Samia Aci-Sèche
10 ns simulation of 6giu pdb structure from MDBind dataset, a dynamic view of the PDBBind database
No structurePublished 10 Jun 2026MDBind 6ghh 2
Pierre-yves Libouban, Pascal Bonnet, Samia Aci-Sèche
10 ns simulation of 6ghh pdb structure from MDBind dataset, a dynamic view of the PDBBind database
No structurePublished 10 Jun 2026MDBind 6ggv 2
Pierre-yves Libouban, Pascal Bonnet, Samia Aci-Sèche
10 ns simulation of 6ggv pdb structure from MDBind dataset, a dynamic view of the PDBBind database
No structurePublished 10 Jun 2026MDBind 6fdu
Pierre-yves Libouban, Pascal Bonnet, Samia Aci-Sèche
10 ns simulation of 6fdu pdb structure from MDBind dataset, a dynamic view of the PDBBind database
No structurePublished 10 Jun 2026MDBind 6enx
Pierre-yves Libouban, Pascal Bonnet, Samia Aci-Sèche
10 ns simulation of 6enx pdb structure from MDBind dataset, a dynamic view of the PDBBind database
No structurePublished 10 Jun 2026MDBind 6dub 2
Pierre-yves Libouban, Pascal Bonnet, Samia Aci-Sèche
10 ns simulation of 6dub pdb structure from MDBind dataset, a dynamic view of the PDBBind database
No structurePublished 10 Jun 2026MDBind 6dai
Pierre-yves Libouban, Pascal Bonnet, Samia Aci-Sèche
10 ns simulation of 6dai pdb structure from MDBind dataset, a dynamic view of the PDBBind database
No structurePublished 10 Jun 2026MDBind 6bfa
Pierre-yves Libouban, Pascal Bonnet, Samia Aci-Sèche
10 ns simulation of 6bfa pdb structure from MDBind dataset, a dynamic view of the PDBBind database
No structurePublished 10 Jun 2026MDBind 6b4h
Pierre-yves Libouban, Pascal Bonnet, Samia Aci-Sèche
10 ns simulation of 6b4h pdb structure from MDBind dataset, a dynamic view of the PDBBind database
No structurePublished 10 Jun 2026MDBind 5xxk
Pierre-yves Libouban, Pascal Bonnet, Samia Aci-Sèche
10 ns simulation of 5xxk pdb structure from MDBind dataset, a dynamic view of the PDBBind database
No structurePublished 10 Jun 2026MDBind 5x54
Pierre-yves Libouban, Pascal Bonnet, Samia Aci-Sèche
10 ns simulation of 5x54 pdb structure from MDBind dataset, a dynamic view of the PDBBind database
No structurePublished 10 Jun 2026