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Isomerization in both ligand and a receptor

U-R-L_model.pdf

Location:   U_R_L/

Contents

• Case 1: No R* or L*
• Case 2: No L*
• Case 3: No R*
• Case 4: Isomerization is present in both L and R
• Conclusions

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Case 1: No R* or L*

Let's reduce the system to U-model by un-populating alternative isomers of R and L

Simulate setup_implementation_test U_R_L_test1

Report: summary_report

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Case 2: No L*

Let's reduce the system to U-R model by un-populating alternative isomer of L

Simulate setup_implementation_test U_R_L_test2

Report: summary_report

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Case 3: No R*

Let's reduce the system to U-L model by un-populating alternative isomer of R

Simulate setup_implementation_test U_R_L_test3

Report: summary_report

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Case 4: Isomerization is present in both L and R

Full model

Simulate setup_implementation_test U_R_L_test4

Report: summary_report

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Conclusions

It works.

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