O
N
H
Me
O
N
H
Me
O
N
H
Splitting a large molecule into two elementary building blocks
Add the acetyl and NH-methyl capping groups and create two peptide bonds
PART 1
PART 2
Apply an intra-molecular charge constraint = 0 for each capping group
N
H
O
PART 1
PART 2
Generate two molecular fragments, which are joined to build the large molecule
Splitting a large molecule at a peptide bond : a peptide bond is generally 'Trans'
Elementary building block 1
Molecular fragment 1
Elementary building block 2
Molecular fragment 2
PART 1
PART 2
Building the large molecule from the molecular fragments is done in LEaP
→ if the large molecule contains a peptide bond
BKChem
<b>Splitting a large molecule into two elementary building blocks</b>
Add the acetyl and NH-methyl capping groups and create two peptide bonds
PART 1
PART 2
Apply an intra-moleculear charge constraint = 0 for each capping group
PART 1
PART 2
Generate two molecular fragments, which are joined to build the large molecule
Splitting a large molecule at a peptide bond : a peptide bond is generally 'Trans'
<b>Elementary building block 1</b>
<b>Molecular fragment 1</b>
<b>Elementary building block 2</b>
<b>Molecular fragment 2</b>
PART 1
PART 2
<b>Building the large molecule from the molecular fragments is done in LEaP</b>
<b>→ if the large molecule contains a peptide bond</b>