Directory UMM :wiley:Public:journals:jcc:suppmat:24:

(1)

Table 1. Additional force field parameters used for ligands

MASS m (amu)

CX 12.01

OX 16.00

BOND Kr (kcal mol

-1

Å-2) req(Å)

CA-OS 300.0 1.400 *

CA-N 490.0 1.335 =C-N

N*-O2 750.0 1.210 **

N-CX 337.0 1.530 =HF/6-31+G* geometry, Kr for N*-CT

CX-OX 320.0 1.260 =HF/6-31+G* geometry, Kr for CT-OS

CX-OH 320.0 1.420 =HF/6-31+G* geometry, Kr for CT-OS

CX-OS 320.0 1.530 =HF/6-31+G* geometry, Kr for CT-OS

CX-CT 310.0 1.526 =CT-CT

CA

CA CA

CA CA CA

N C O2 HA

HA

HA H

R'

CT N

C

O2 CT

CT C O2

O2

CT

HC HC

HC HC H1

H

HC

HC CT

CT

CT HC HC

HC

HC HC

HC HC CA

CA CA

CA CA CA

OS C _R' O2 HA

HA

CA

CA CA

CA CA CA

N CX HA

HA

HA H

R'

OX HO HO CA

CA CA

CA CA CA

OS CX HA

HA

R'

OX HO HO O2

O2 CA

CA CA

CA CA CA

N C O2 N*

HA

HA H

R

CA

CA CA

CA CA CA

OS C O2 N*

HA

R

O2

CA CA

CA CA N*

HA

HA H

R

O2

OH

OX HO

CA CA

N CX CA

CA CA CA

OS CX N*

HA

R

O2

OH

OX HO

CA

CT CA

CA CA CA CA CA

N C

CT

O CT

CT CT

C O2

O2 H HC HC

HC HC

HC HC HA

HA

HA HC

HC

R' =

17E8 ester substrate 17E8 amide substrate 17E8 ester tetrahedral intermediate

17E8 amide tetradedral intermediate 43C9 ester substrate 43C9 amide substrate 43C9 ester tetrahedral intermediate

43C9 amide tetrahedral intermediate

R =

(2)

ANGLE _K_θ_{(kcal mol}-1_rad-2₎ θ_eq(deg)

CA-CA-OS 70.0 120.00 *

CA-N-C 50.0 123.20 =CA-N2-CT

CA-CA-N 70.0 120.00 =CA-CA-OS

CA-CB-N* 70.0 120.00 =CT-C-O2

CA-CB-CA 70.0 120.00 =CT-C-O2

CB-N*-O2 70.0 120.00 =CT-C-O2

O2-N*-O2 140.0 119.90 =O2-P-O2

CA-N-H 35.0 120.00 =CA-N2-H

CA-OS-C 60.0 117.00 =C-OS-CT

C-CT-CA 63.0 110.10 =C-CT-N

N-CX-OH 100.0 108.23 =O2-P-OS

N-CX-OX 100.0 108.23 =O2-P-OS

N-CX-CT 80.0 109.70 =N-CT-CT

OH-CX-OX 140.0 119.90 =O2-P-O2

CA-N-CX 50.0 123.20 =CA-N2-CT

CX-N-H 50.0 118.04 =CT-N-H

CX-OH-HO 55.0 108.50 =CT-OH-HO

CX-CT-HC 50.0 109.50 =CT-CT-HC

CX-CT-CA 63.0 114.00 =CT-CT-CA

OH-CX-CT 50.0 109.50 =OH-CT-CT

OX-CX-CT 50.0 109.50 =OH-CT-CT

CA-OS-CX 60.0 117.00 =CM-OS-CT

OS-CX-OH 100.0 108.23 =OS-P-OS

OS-CX-OX 100.0 108.23 =OS-P-OS

OS-CX-CT 50.0 109.50 =OS-CT-CT

CT-CT-CX 40.0 109.50 =CT-CT-CT

N-CT-CX 80.0 109.50 =N-CT-CT

CX-CT-H1 50.0 109.50 =CT-CT-H1

DIHEDRAL idvf† Vn/2 (kcal/mol

-1

) γ (deg) n

X-CA-OS-X 2 2.60 180.0 -2.

*

X-CA-OS-X 2 0.325 180.0 4.

*

X-CA-N-X 4 3.45 180.0 2.

X-N-CX-X 6 0.00 0.0 2. =X-N-CT-X

X-CX-OH-X 3 0.50 0.0 3. =X-CT-OH-X

X-CX-CT-X 9 1.40 0.0 3. =X-CT-CT-X

X-OS-CX-X 3 1.15 0.0 3. =X-OS-CT-X

NONBONDED σ_(Å) ε_(kcal/mol)

CX

1.9080

0.1094 =CT

OX

1.7210

0.2104 =OH

* Spellmeyer, D.C.; Grootenhuis, P.D.J.; Miller, M.D.; Kuyper, L.F.; and Kollman, P.A. J. Phys. Chem.1990, 94, 4483-4491

** Chong, L.T.; Duan, Y.; Wang, L.; Massova, I.; Kollman P.A. Proc. Natl. Acad. Sci. U.S.A.1999, 96,14330-14335 †

Factor by which torsional barrier is divided.