Dynarepo 4FAO | MDRepo

Description

PPI from PDBbind, Classical MD simulations, 3 replicates of 500 ns

Starting structure: 4FAOPDB 4FAO(opens in a new tab)
Force field: CHARMM36mTIP3P
Engine: GROMACS 2024.2
Method: Classical MD
Ensemble: NPT
Temperature: 310 K
Timestep: 2 fs
Composition: Molecules of interest
ProteinProtein · 4 chains8,342 atoms539 residues
Total8,342 atoms539 residues
Box dimensions: Dodecahedron
a12.698nm
b12.698nm
c8.972nm

Sequence 1Protein · 105 residues

SHCQKTSLRV NFEDIGWDSW IIAPKEYEAY ECKGGCFFPL ADDVTPTKHA IVQTLVHLKF PTKVGKACCV PTKLSPISVL YKDDMGVPTL KYHYEGMSVA ECGCR

Sequence 2Protein · 75 residues

PLVTCTCESP HCKGPTCRGA WCTVVLVREE GRHPQEHRGC GNLHRELCRG RPTEFVNHYC CDSHLCNHNV SLVLE

Sequence 3Protein · 72 residues

PLVTCTCESP HCKGPTCRGA WCTVVLVREE GRHPQEHRGC GNLHRELCRG RPTEFVNHYC CDSHLCNHNV SL

Sequence 4Protein · 91 residues

RECIYYNANW ELERTNQSGL ERCEGEQDKR LHCYASWRNS SGTIELVKKG CWLDDFNCYD RQECVATEEN PQVYFCCCEG NFCNERFTHL P

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