MD simulations of DNMT1 and its disease-associated mutations - V590F
Song Xie,Paolo Carloni
Created 22 Jun 2026Updated 10 Jul 2026MIT License
MD-A007KY
Song Xie,Paolo Carloni
Created 22 Jun 2026Updated 10 Jul 2026MIT License
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.
PKXIQXGQYL DDPDLKYGQH PPDAVDEPQM LTNEKLSIFD ANESGFESYE ALPQHKLTCF SVYXKHGXLC PIDTGLIEKN IELFFSGSAK PIYDDDPSLE GGVNGKNLGP INEWWITGFD GGEKALIGFS TSFAEYILMD PSPEYAPIFG LMQEKIYISK IVVEFLQSNS DSTYEDLINK IETTVPPSGL NLNRFTEDSL LRHAQFVVEQ VESYDEAGDS DEQPIFLTPC MRDLIKLAGF TLGQRRAQAR RQTIRHSTRE KDRGPTKATT TKLVYQIFDT FFAEQIEKDD REDKENAFKR RRXGVXEVXQ QPEXGKXKAX KDMVKFGGSG RSKQAXQERR XPNMAMKEAD DDEEVDDNIP EMPSPKKMHQ GKKKKQNKNR ISWVGEAVKT DGKKSYYKKV CIDAETLEVG DCVSVIPDDS SKPLYLARVT ALWEDSSNGQ MFXAHWFCAG TDTVLGATSD PLELFLVDEX EDMQLSYIHS KVKVIYKAPS ENWAMEGGMD PESLLEGDDG KTYFYQLWYD QDYARFESPP KTQPTEDNKF KFXVSXARLA EMRQKEIPRV LEQLEDLDSR VLYYSATKNG ILYRVGDGVY LPPEAFTFNI KLSSPVKRPR KEPVDEDLYP EHYRKYSDYI KGSNLDAPEP YRIGRIKEIF CPKKSNGRPN ETDIKIRVNK FYRPENTHKS TPASYHADIN LLYWSDEEAV VDFKAVQGRC TVEYGEDLPE CVQVYSMGGP NRFYFLEAYN AKSKSFEDPP NHARSPGNKG KGKGKGKGKP KSQACEPSEP EIEIKLPKLR TLDVFSGCGG LSEGFHQAGI SDTLWAIEMW DPAAQAFRLN NPGSTVFTED CNILLKLVMA GETTNSRGQR LPQKGDVEML CGGPPCQGFS GMNRFNSRTY SKFKNSLVVS FLSYCDYYRP RFFLLENVRN FVSFKRSMVL KLTLRCLVRM GYQCTFGVLQ AGQYGVAQTR RRAIILAAAP GEKLPLFPEP LHVFAPRACQ LSVVVDDKKF VSNITRLSSG PFRTITVRDT MSDLPEVRNG ASALEISYNG EPQSWFQRQL RGAQYQPILR DHICKDMSAL VAARMRHIPL APGSDWRDLP NIEVRLSDGT MARKLRYTHH DRKNGRSSSG ALRGVXSXVE AGKAXDPAAR QFNTLIPWCL PXTGNRHNHW AGLYGRLEWD GFFSTTVTNP EPMGKQGRVL HPEQHRVVSV RECARSQGFP DTYRLFGNIL DKHRQVGNAV PPPLAKAIGL EIKLCMLAKA
68 files · 29 GB
We would like to thinks to the computing time granted by supercomputer centre in Forschungszentrum Jülich (FZJ).