EntF*-D9
收藏NIAID Data Ecosystem2026-03-13 收录
下载链接：
https://figshare.com/articles/dataset/EntF_-D9/20485257
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资源简介：
molecular dynamics simulation of the EntF* peptide, residue 9 in D form
-starting coordinates posre.gro: energy minimized and water+ions equilibrated around peptide
-topology topol.top: force field AMBER99SB-ILDB, TIP3P water, protonation states at pH = 3 (E,K protonated), [NaCl] = 25 mM, disulfide bond generated between residues 14 and 6
-md settings md.mdp time step 2 fs, temperature = 298 K, pressure = 1 bar
-1 microsecond trajectory dry.xtc, dry.gro frame rate 10 ps, water and ions removed, box centered on peptide
-analysis files: radius of gyration, solvent accessible surface area (hydrophilic (backbone + hydrophilic side chains), hydrophobic (hydrophobic side chains))
创建时间：
2022-08-13
