Mechanistic Insights from Molecular Dynamics Simulations in Nanomedicine Research

Molecular dynamics simulation techniques have been in the spotlight of recent nanomedicine research, becoming an indispensable tool for unveiling complex molecular mechanisms that are sometimes unreachable by experimental methods. Here, we demonstrate how MD simulations can complement existing experimental knowledge or provide new mechanistic insights into relevant aspects of nanoscale devices designed for nanomedicine. Through some case studies - from how thermodynamic variables (e.g., pH and ionic strength) affect the protein corona formation onto organic-functionalized nanoparticles to the impact of lipid composition in the permeation process of anti-tumoral drugs in membranes - this work compilation illustrates how classical MD simulations can be helpful bridging the simulated microscopic behaviors to their corresponding macroscopic manifestation.