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
NameCharge
group
Partial
Charge
Mass

1OMOL1−0.635 15.9994
2CCK10.27 12.011
3OMOM1−0.635 15.9994
4CCJ20 12.011
5CR1CI 20 13.019
6CR1CH20 13.019
7CR1CG30 13.019
8CR1CF30 13.019
9CCE30 12.011
10OAOD40 15.9994
11CCB40.38 12.011
12OOC4−0.38 15.9994
13CH3CA50 15.035

(b)

Atom
number
Atom
Type
NameCharge
group
Partial
Charge
Mass

1OMOB1−0.635 15.9994
2CCA10.27 12.011
3OMOC1−0.635 15.9994
4CH2CD2014.027
5CH2CE2014.027
6CH2CF2014.027
7CH2CG2014.027
8CH2CH2014.027
9CH2CI2014.027
10CH2CJ2014.027
11CH2CK2014.027
12CH2CL2014.027
13CH2CM2014.027
14CH2CN2014.027
15CH2CO2014.027
16CH3CP2015.035