Stable Configurations of DOXH Interacting with Graphene: Heuristic Algorithm Approach Using NSGA-II and U-NSGA-III.

ABSTRACT: Nanoparticles in drug delivery have been widely studied and have become a potential technique for cancer treatment. Doxorubicin (DOX) and carbon graphene are candidates as a drug and a nanocarrier, respectively, and they can be modified or decorated by other molecular functions to obtain more controllable and stable systems. A number of researchers focus on investigating the energy, atomic distance, bond length, system formation and their properties using density function theory and molecular dynamic simulation. In this study, we propose metaheuristic optimization algorithms, NSGA-II and U-NSGA-III, to find the interaction energy between DOXH molecules and pristine graphene in three systems: (i) interacting between two DOXHs, (ii) one DOXH interacting with graphene and (iii) two DOXHs inte

SUBMITTER: Sumetpipat K 

PROVIDER: S-EPMC9693072 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature