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Muraymycin-MraY complex in lipid bilayer
Muraymycin in complex with MraY from Aquifex aeolicus embeded in a DPPC lipid bilayer ChemMedChem 2020, 15, 1429 – 1438 -
POPC bilayer with pore and RTD-1 repeat 1
A lipid bilayer consisting of 512 POPC molecules with pre-formed pore and 4 RTD-1 (Rhesus Theta Defensin), repeat 1, TauP has been changed at 50ns of the simulation -
1x BDTAC molecule in water 1/1
Benzyldimethyltetradecylammonium chloride (1x BDTAC) in water, 100 mM NaCl, simulated for 50 ns -
Thermodynamic integration of ligand 325825 to 325820 in complex with Tyk2 pro...
Thermodynamic integration of ligand 325825 to 325820 (atb molid) in complex with a Tyrosine Kinase 2 (Tyk2) protein [pdbid 4GIH] equilibration at lambda 0 simulated in GROMOS. -
Hen egg-white lysozyme
Hen egg-white lysozyme protein with GROMOS 45A4 in GROMOS (replicate 1 of 3). Initial structure obtained from the Protein Data Bank (PDB). PDB ID: 1AKI, URL:... -
Bovine Serum Albumin Tip5P at neutral pH 3/3
A simulation of Bovine Serum Albumin [pdbid 3V03] in water (Tip5P) with amino acid protonation as to mimic pH 7 at room temperature without counterions. -
Bovine Serum Albumin Tip5P at neutral pH 2/3
A simulation of Bovine Serum Albumin [pdbid 3V03] in water (Tip5P) with amino acid protonation as to mimic pH 7 at room temperature without counterions. -
Bovine Serum Albumin spc/E at neutral pH 3/3
A simulation of Bovine Serum Albumin [pdbid 3V03] in water (spc/E) with amino acid protonation as to mimic pH 7 at room temperature without counterions. -
Bovine Serum Albumin spc/E at neutral pH 2/3
A simulation of Bovine Serum Albumin [pdbid 3V03] in water (spc/E) with amino acid protonation as to mimic pH 7 at room temperature without counterions. -
Bovine Serum Albumin spc/E at neutral pH 1/3
A simulation of Bovine Serum Albumin [pdbid 3V03] in water (spc/E) with amino acid protonation as to mimic pH 7 at room temperature without counterions. -
Hendra virus fusion protein neutral pH 3/3
A simulation of the Hendra virus fusion protein [pdbid 5ejb] in water with complete amino acid protonation as to mimic pH 7 physiological conditions. -
Hendra virus fusion protein neutral pH 2/3
A simulation of the Hendra virus fusion protein [pdbid 5ejb] in water with complete amino acid protonation as to mimic pH 7 physiological conditions. -
Hendra virus fusion protein neutral pH 1/3
A simulation of the Hendra virus fusion protein [pdbid 5ejb] in water with complete amino acid protonation as to mimic pH 7 physiological conditions. -
Hendra virus fusion protein low pH 3/3
A simulation of the Hendra virus fusion protein [pdbid 5ejb] in water with complete amino acid protonation as to mimic pH 3 in the late endosome/ lysosome. -
Hendra virus fusion protein low pH 2/3
A simulation of the Hendra virus fusion protein [pdbid 5ejb] in water with complete amino acid protonation as to mimic pH 3 in the late endosome/ lysosome. -
Hendra virus fusion protein low pH 1/3
A simulation of the Hendra virus fusion protein [pdbid 5ejb] in water with complete amino acid protonation as to mimic pH 3 in the late endosome/ lysosome. -
Hen egg-white lysozyme
Hen egg-white lysozyme protein with GROMOS 54A7 in GROMOS (replicate 1 of 3). Initial structure obtained from the Protein Data Bank (PDB). PDB ID: 1AKI, URL:...
