Supplimentary Figure 1: 2D PES (in kcal/mol) of the dihedral angles (in radians) of
isopentenyl phosphate at the HF/6-31G(d) level of theory.
Supplimentary Figure 2: 2D PES (in kcal/mol) of the dihedral angles (in radians) of
diisopropyl fluorophosphate at the HF/6-31G(d) level of theory.
Supplimentary Figure 3: 2D PES (in kcal/mol) of the dihedral angles (in radians) of
the STAT 1 ligand at the HF/6-31G(d) level of theory.
Supplimentary Figure 4: 2D PES (in kcal/mol) of the dihedral angles (in radians) of
leucine dipeptide at the HF/6-31G(d) level of theory.
Compound
Dihedral
Methyl L-lactate
c3-c-os-c3
c3-c-os-c3
c3-c-os-c3
c3-c3-c-os
c3-c3-c-os
c3-c3-c-os
c2-c3-c3-os
c2-c3-c3-os
c2-c3-c3-os
c3-c3-os-p5
c3-c3-os-p5
c3-c3-os-p5
p5-os-c3-c3
p5-os-c3-c3
p5-os-c3-c3
os-p5-os-c3
os-p5-os-c3
os-p5-os-c3
C-N-CT-C
C-N-CT-C
N-CT-C-N
N-CT-C-N
n2-n-c-ca
n2-n-c-ca
cd-cc-ce-n2
cd-cc-ce-n2
c-cc-ce-n2
c-cc-ce-n2
cc-ce-n2-n
cc-ce-n2-n
Isopentenyl
phosphate
Diisopropyl
fluorophosphate
Leucine dipeptide
STAT5 Ligand 1
STAT5 Ligand 2
𝑉𝑑 (kcal/mol)
0.78
2.547
-0.701
0.286
1.077
-0.379
-2.835
2.085
-0.923
1.299
0.298
1.201
18.924
4.322
-0.059
-1.605
0.799
-0.648
-2.932
-2.251
0.722
1.344
2.418
2.376
-1.706
-0.099
4.785
2.222
-1.195
9.11
𝜓𝑑 (degrees)
Multiplicity
176.343
176.257
199.047
208.641
100.298
195.37
38.273
33.615
50.217
80.272
120.846
-44.462
-158.005
159.185
110.445
58.662
-52.456
-25.164
149.444
240.79
308.88
213.928
166.884
176.693
173.927
224.584
172.919
161.804
181.14
178.084
Supplimentary Table 1: Dihedral terms derived using MC with importance sampling.
Atom types for the dihedrals are written in terms of the GAFF.
1
2
3
1
2
3
1
2
3
1
2
3
1
2
3
1
2
3
1
2
1
2
1
2
1
2
1
2
1
2