Author(s):
1. Stevan Armaković, Serbia

Abstract:
In contemporary pharmaceutical innovations, the utilization of molecular modeling takes a pivotal role. Nowadays, the initial stride towards creating novel pharmaceutical products involves employing diverse computational methods, including first-principles calculations (such as density functional theory calculations or modern wavefunction-based methods), molecular dynamics simulations, semiempirical methods and molecular docking. These methodologies unravel the intricate reactive properties of active drug compounds and provide insight into the interactions between these compounds and drug delivery agents. The application of molecular modeling significantly streamlines experimental optimization, reducing the time required for novel product development. This lecture will demonstrate how different types of atomistic calculations can be used to address different aspects of the development of pharmaceutical products. A particular focus will be directed toward investigating interactions between drug carriers and drugs, showing how drug carriers with finely-tuned properties can be developed. Online molecular modeling platform freely available at https://atomistica.online will also be presented.

Key words:
Molecular modeling, calculations, simulations, drug delivery,Molecular modeling,calculations,simulations,drug delivery

Thematic field:
SYMPOSIUM B - Biomaterials and nanomedicine

Date of abstract submission:
15.08.2023.

Conference:
Contemporary Materials 2023 - Savremeni materijali