Research Article
A Molecular Dynamics Approach to Ligand-Receptor Interaction in the Aspirin-Human Serum Albumin Complex
Table 1
Charge distribution used for every atom in the construction of the Aspirin and Myristic Acid topologies, respectively.
(a) |
| Atom number | Atom Type | Name | Charge group | Partial Charge | Mass |
| 1 | OM | OL | 1 | −0.635 | 15.9994 | 2 | C | CK | 1 | 0.27 | 12.011 | 3 | OM | OM | 1 | −0.635 | 15.9994 | 4 | C | CJ | 2 | 0 | 12.011 | 5 | CR1 | CI | 2 | 0 | 13.019 | 6 | CR1 | CH | 2 | 0 | 13.019 | 7 | CR1 | CG | 3 | 0 | 13.019 | 8 | CR1 | CF | 3 | 0 | 13.019 | 9 | C | CE | 3 | 0 | 12.011 | 10 | OA | OD | 4 | 0 | 15.9994 | 11 | C | CB | 4 | 0.38 | 12.011 | 12 | O | OC | 4 | −0.38 | 15.9994 | 13 | CH3 | CA | 5 | 0 | 15.035 |
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(b) |
| Atom number | Atom Type | Name | Charge group | Partial Charge | Mass |
| 1 | OM | OB | 1 | −0.635 | 15.9994 | 2 | C | CA | 1 | 0.27 | 12.011 | 3 | OM | OC | 1 | −0.635 | 15.9994 | 4 | CH2 | CD | 2 | 0 | 14.027 | 5 | CH2 | CE | 2 | 0 | 14.027 | 6 | CH2 | CF | 2 | 0 | 14.027 | 7 | CH2 | CG | 2 | 0 | 14.027 | 8 | CH2 | CH | 2 | 0 | 14.027 | 9 | CH2 | CI | 2 | 0 | 14.027 | 10 | CH2 | CJ | 2 | 0 | 14.027 | 11 | CH2 | CK | 2 | 0 | 14.027 | 12 | CH2 | CL | 2 | 0 | 14.027 | 13 | CH2 | CM | 2 | 0 | 14.027 | 14 | CH2 | CN | 2 | 0 | 14.027 | 15 | CH2 | CO | 2 | 0 | 14.027 | 16 | CH3 | CP | 2 | 0 | 15.035 |
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