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Table 2 Enhanced sampling parameters used for each TAMD simulation

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

System Name

Parameter c

Parameter k

Parameter h

Number of CVs

Numbers of atoms

  

(Å.kcal/mol)

(kcal/mol)

 

defining each CV

TAMDYpt13

0.02

40

10

3

68

TAMDYpt7

0.02

30

10

2

60

TAMDYpt3

0.7

30

10

1

67