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Table 1 Conditions used for the MD and re-TAMD simulations

From: re-TAMD: exploring interactions between H3 peptide and YEATS domain using enhanced sampling

Name Duration Type/number Number of waters Number of atoms Solute
  (ns) of counterions    
MDYpt13 100 Cl-/8 10261 33331 YEATS/pt13
MDYpt7 100 Cl-/6 11615 37309 YEATS/pt7
MDYpt3 100 Cl-/6 11636 37319 YEATS/pt3
MDYapo 100 Cl-/5 10166 32838 YEATS
MDpt13 100 CL-/3 2949 9055 pt13
MDpt7 100 Cl-/1 2208 6748 pt7
MDpt3 100 Cl-/1 1751 5324 pt3
TAMDYpt13 100 Cl-/8 10261 33331 YEATS/pt13
TAMDYpt7 100 Cl-/6 11615 37309 YEATS/pt7
TAMDYpt3 100 Cl-/6 11636 37319 YEATS/pt3
  1. pt13: peptide residues 12-24. pt7: peptide residues 15-21. pt3: peptide residues 17-19