Equilibrium molar fractions of species


Other graphic formats: EPS, MATLAB Figure

Points correspond to steps in titration series corresponding to Rtotal and LRratio used in NMR line shape simulations below. Curves are smooth functions simulated at constant Rtotal. Populations of multimeric species are shown per monomer. Population of free ligand is normalized to total receptor concentration.

Isothermal Titration Calorimetry profile


Other graphic formats: EPS, MATLAB Figure

Heat uptake curve is simulated as a derivative of the population of species multiplied by specific dH.

U_R_RL_RM_test1
Case 1: Reduce the mechanism to R+L=RL

Equilibrium constants:
Ka(A1)=1.00e+08
Ka(A3)=1.00e-16
Ka(B1)=1.00e-16
Ka(B2)=1.00e-16
Ka(B3)=5.00e+00
Ka(A2)=1.00e+08 (dependent)
Ka(A4)=5.00e+00 (dependent)

Rate constants (1-forward, 2-reverse):
k1(A1)=1.00e+08
k2(A1)=1.00e+00
k1(A2)=1.00e+08
k2(A2)=1.00e+00
k1(A3)=1.00e-16
k2(A3)=1.00e+00
k1(A4)=5.00e+00
k2(A4)=1.00e+00
k1(B1)=1.00e-16
k2(B1)=1.00e+00
k1(B2)=5.00e-19
k2(B2)=5.00e-03
k1(B3)=2.50e-02
k2(B3)=5.00e-03

Chemical shifts:
w0(R)=200.0 /s (31.8 Hz)
w0(R*)=150.0 /s (23.9 Hz)
w0(RL)=250.0 /s (39.8 Hz)
w0(R*L)=300.0 /s (47.8 Hz)
w0(RM)=50.0 /s (8.0 Hz)
w0(R*M)=0.0 /s (0.0 Hz)

Base relaxation rates:
R2(R)=10.0 /s
R2(R*)=10.0 /s
R2(RL)=10.0 /s
R2(R*L)=10.0 /s
R2(RM)=10.0 /s
R2(R*M)=10.0 /s

Enthalpy difference from the base state:
dH(R)=0.0
dH(R*)=-1.0
dH(RL)=-5.0
dH(R*L)=-4.0
dH(RM)=-3.0
dH(R*M)=-2.0

Total R concentration (*1000):
1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00

Ratio of total L to total R:
0.00 0.10 0.20 0.30 0.40 0.50 0.60 0.70 0.80 0.90 1.00 1.10 1.20

1D-spectra of the titration series


Other graphic formats: EPS, MATLAB Figure

Traces (bottom to top) correspond to L/R ratios indicated by points in the Populations graph (above). Red dots indicate peak maxima for a visual aid (also plotted as the chemical shift titration curves on the right). Dashed lines indicate chemical shifts of individual species.

Chemical shift titration curves


Other graphic formats: EPS, MATLAB Figure

Points correspond to positions of peak maxima numerically detected in the spectral traces. Sometimes not all peaks will be detected and signal/noise here is not considered.

Plain text data for comparison plotting: TXT
Other graphic formats: EPS, MATLAB Figure

The full width at a half height (FWHH) is determined numerically for the detected peaks. For the lorentzian line shape FWHH = 2*R₂.
At the points of peak coalescence the measurement fails, you should discard these points. The plain text data for re-plotting the graph is saved with the graphics.

Equilibrium molar fractions of species


Other graphic formats: EPS, MATLAB Figure

Points correspond to steps in titration series corresponding to Rtotal and LRratio used in NMR line shape simulations below. Curves are smooth functions simulated at constant Rtotal. Populations of multimeric species are shown per monomer. Population of free ligand is normalized to total receptor concentration.

Isothermal Titration Calorimetry profile


Other graphic formats: EPS, MATLAB Figure

Heat uptake curve is simulated as a derivative of the population of species multiplied by specific dH.

U_R_RL_RM_test2
Case 2: Reduce the model to U-R-RL: isomerization in the receptor but no M binding occurs

Equilibrium constants:
Ka(A1)=1.00e+08
Ka(A3)=1.00e-06
Ka(B1)=5.00e-01
Ka(B2)=2.00e+00
Ka(B3)=1.00e-06
Ka(A2)=4.00e+08 (dependent)
Ka(A4)=2.00e-12 (dependent)

Rate constants (1-forward, 2-reverse):
k1(A1)=1.00e+08
k2(A1)=1.00e+00
k1(A2)=4.00e+08
k2(A2)=1.00e+00
k1(A3)=1.00e-06
k2(A3)=1.00e+00
k1(A4)=2.00e-12
k2(A4)=1.00e+00
k1(B1)=5.00e-01
k2(B1)=1.00e+00
k1(B2)=1.00e-02
k2(B2)=5.00e-03
k1(B3)=5.00e-09
k2(B3)=5.00e-03

Chemical shifts:
w0(R)=200.0 /s (31.8 Hz)
w0(R*)=150.0 /s (23.9 Hz)
w0(RL)=250.0 /s (39.8 Hz)
w0(R*L)=300.0 /s (47.8 Hz)
w0(RM)=50.0 /s (8.0 Hz)
w0(R*M)=0.0 /s (0.0 Hz)

Base relaxation rates:
R2(R)=10.0 /s
R2(R*)=10.0 /s
R2(RL)=10.0 /s
R2(R*L)=10.0 /s
R2(RM)=10.0 /s
R2(R*M)=10.0 /s

Enthalpy difference from the base state:
dH(R)=0.0
dH(R*)=-1.0
dH(RL)=-5.0
dH(R*L)=-4.0
dH(RM)=-3.0
dH(R*M)=-2.0

Total R concentration (*1000):
1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00

Ratio of total L to total R:
0.00 0.10 0.20 0.30 0.40 0.50 0.60 0.70 0.80 0.90 1.00 1.10 1.20

1D-spectra of the titration series


Other graphic formats: EPS, MATLAB Figure

Traces (bottom to top) correspond to L/R ratios indicated by points in the Populations graph (above). Red dots indicate peak maxima for a visual aid (also plotted as the chemical shift titration curves on the right). Dashed lines indicate chemical shifts of individual species.

Chemical shift titration curves


Other graphic formats: EPS, MATLAB Figure

Points correspond to positions of peak maxima numerically detected in the spectral traces. Sometimes not all peaks will be detected and signal/noise here is not considered.

Plain text data for comparison plotting: TXT
Other graphic formats: EPS, MATLAB Figure

The full width at a half height (FWHH) is determined numerically for the detected peaks. For the lorentzian line shape FWHH = 2*R₂.
At the points of peak coalescence the measurement fails, you should discard these points. The plain text data for re-plotting the graph is saved with the graphics.

Equilibrium molar fractions of species


Other graphic formats: EPS, MATLAB Figure

Points correspond to steps in titration series corresponding to Rtotal and LRratio used in NMR line shape simulations below. Curves are smooth functions simulated at constant Rtotal. Populations of multimeric species are shown per monomer. Population of free ligand is normalized to total receptor concentration.

Isothermal Titration Calorimetry profile


Other graphic formats: EPS, MATLAB Figure

Heat uptake curve is simulated as a derivative of the population of species multiplied by specific dH.

U_R_RL_RM_test3
Case 3: M better binds to R*, L better binds to R, tight L, weak M binding, all in slow exchange

Equilibrium constants:
Ka(A1)=1.00e+08
Ka(A3)=1.00e+06
Ka(B1)=5.00e-01
Ka(B2)=2.00e-01
Ka(B3)=5.00e+00
Ka(A2)=4.00e+07 (dependent)
Ka(A4)=1.00e+07 (dependent)

Rate constants (1-forward, 2-reverse):
k1(A1)=1.00e+07
k2(A1)=1.00e-01
k1(A2)=4.00e+06
k2(A2)=1.00e-01
k1(A3)=1.00e+05
k2(A3)=1.00e-01
k1(A4)=1.00e+06
k2(A4)=1.00e-01
k1(B1)=5.00e-02
k2(B1)=1.00e-01
k1(B2)=2.00e-02
k2(B2)=1.00e-01
k1(B3)=5.00e-01
k2(B3)=1.00e-01

Chemical shifts:
w0(R)=200.0 /s (31.8 Hz)
w0(R*)=150.0 /s (23.9 Hz)
w0(RL)=250.0 /s (39.8 Hz)
w0(R*L)=300.0 /s (47.8 Hz)
w0(RM)=50.0 /s (8.0 Hz)
w0(R*M)=0.0 /s (0.0 Hz)

Base relaxation rates:
R2(R)=10.0 /s
R2(R*)=10.0 /s
R2(RL)=10.0 /s
R2(R*L)=10.0 /s
R2(RM)=10.0 /s
R2(R*M)=10.0 /s

Enthalpy difference from the base state:
dH(R)=0.0
dH(R*)=-1.0
dH(RL)=-5.0
dH(R*L)=-4.0
dH(RM)=-3.0
dH(R*M)=-2.0

Total R concentration (*1000):
1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00

Ratio of total L to total R:
0.00 0.10 0.20 0.30 0.40 0.50 0.60 0.70 0.80 0.90 1.00 1.10 1.20

1D-spectra of the titration series


Other graphic formats: EPS, MATLAB Figure

Traces (bottom to top) correspond to L/R ratios indicated by points in the Populations graph (above). Red dots indicate peak maxima for a visual aid (also plotted as the chemical shift titration curves on the right). Dashed lines indicate chemical shifts of individual species.

Chemical shift titration curves


Other graphic formats: EPS, MATLAB Figure

Points correspond to positions of peak maxima numerically detected in the spectral traces. Sometimes not all peaks will be detected and signal/noise here is not considered.

Plain text data for comparison plotting: TXT
Other graphic formats: EPS, MATLAB Figure

The full width at a half height (FWHH) is determined numerically for the detected peaks. For the lorentzian line shape FWHH = 2*R₂.
At the points of peak coalescence the measurement fails, you should discard these points. The plain text data for re-plotting the graph is saved with the graphics.

Equilibrium molar fractions of species


Other graphic formats: EPS, MATLAB Figure

Points correspond to steps in titration series corresponding to Rtotal and LRratio used in NMR line shape simulations below. Curves are smooth functions simulated at constant Rtotal. Populations of multimeric species are shown per monomer. Population of free ligand is normalized to total receptor concentration.

Isothermal Titration Calorimetry profile


Other graphic formats: EPS, MATLAB Figure

Heat uptake curve is simulated as a derivative of the population of species multiplied by specific dH.

U_R_RL_RM_test4
Case 4: M better binds to R*, L better binds to R, tight L, weak M binding with fast off-rate of M

Equilibrium constants:
Ka(A1)=1.00e+08
Ka(A3)=1.00e+06
Ka(B1)=5.00e-01
Ka(B2)=2.00e-01
Ka(B3)=5.00e+00
Ka(A2)=4.00e+07 (dependent)
Ka(A4)=1.00e+07 (dependent)

Rate constants (1-forward, 2-reverse):
k1(A1)=1.00e+07
k2(A1)=1.00e-01
k1(A2)=4.00e+06
k2(A2)=1.00e-01
k1(A3)=1.00e+09
k2(A3)=1.00e+03
k1(A4)=1.00e+10
k2(A4)=1.00e+03
k1(B1)=5.00e-02
k2(B1)=1.00e-01
k1(B2)=2.00e-02
k2(B2)=1.00e-01
k1(B3)=5.00e-01
k2(B3)=1.00e-01

Chemical shifts:
w0(R)=200.0 /s (31.8 Hz)
w0(R*)=150.0 /s (23.9 Hz)
w0(RL)=250.0 /s (39.8 Hz)
w0(R*L)=300.0 /s (47.8 Hz)
w0(RM)=50.0 /s (8.0 Hz)
w0(R*M)=0.0 /s (0.0 Hz)

Base relaxation rates:
R2(R)=10.0 /s
R2(R*)=10.0 /s
R2(RL)=10.0 /s
R2(R*L)=10.0 /s
R2(RM)=10.0 /s
R2(R*M)=10.0 /s

Enthalpy difference from the base state:
dH(R)=0.0
dH(R*)=-1.0
dH(RL)=-5.0
dH(R*L)=-4.0
dH(RM)=-3.0
dH(R*M)=-2.0

Total R concentration (*1000):
1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00

Ratio of total L to total R:
0.00 0.10 0.20 0.30 0.40 0.50 0.60 0.70 0.80 0.90 1.00 1.10 1.20

1D-spectra of the titration series


Other graphic formats: EPS, MATLAB Figure

Traces (bottom to top) correspond to L/R ratios indicated by points in the Populations graph (above). Red dots indicate peak maxima for a visual aid (also plotted as the chemical shift titration curves on the right). Dashed lines indicate chemical shifts of individual species.

Chemical shift titration curves


Other graphic formats: EPS, MATLAB Figure

Points correspond to positions of peak maxima numerically detected in the spectral traces. Sometimes not all peaks will be detected and signal/noise here is not considered.

Plain text data for comparison plotting: TXT
Other graphic formats: EPS, MATLAB Figure

The full width at a half height (FWHH) is determined numerically for the detected peaks. For the lorentzian line shape FWHH = 2*R₂.
At the points of peak coalescence the measurement fails, you should discard these points. The plain text data for re-plotting the graph is saved with the graphics.