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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