Molecular dynamics simulation of paracetamol molecules ordering around glycogen.
By the use of classical atomistic molecular dynamics simulations, we demonstrate that paracetamol molecules exist in a highly ordered phase in the presence of a glycogen substrate at 317 K whereas the paracetamol fluid exists in an isotropic phase in the absence of the glycogen substrate at the same temperature. This result further validates the studies made on polysaccharide regarding its abilities to promote nucleation of paracetamol via liquid preordering. As little is known regarding liquid ordering induced by a polymeric substrate, we seek to explore the ordering mechanism from an energy perspective. This is accomplished using conformation mappings. Our analysis shows that the conformation space accessible to the paracetamol molecule at 317 K in the vicinity of glycogen is smaller than the one in the absence of glycogen. An investigation on the orientation of the dipole moments of the glycogen monomers and paracetamol molecules were carried out as well. From the investigations, we show that dipolar interactions play an important role in the ordering process. These studies bear significance to the understanding of the ordering process as well as the promotion and effective control of the nucleation rate.
Lim
Wilber
W
Department of Physics, Faculty of Science, National University of Singapore, 2 Science Drive 3, Singapore 117542, Singapore.
Feng
Yuan Ping
YP
Liu
X Y
XY
D000082:Acetaminophen / Q000032:analysis / Q000737:chemistry*; D003198:Computer Simulation; D003460:Crystallization / Q000379:methods*; D006003:Glycogen / Q000032:analysis / Q000737:chemistry*; D046911:Macromolecular Substances / Q000032:analysis / Q000737:chemistry; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D044367:Phase Transition; D011134:Polysaccharides / Q000032:analysis / Q000737:chemistry*; D013329:Structure-Activity Relationship
D046911:Macromolecular Substances; D011134:Polysaccharides; D000082:Acetaminophen; D006003:Glycogen