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Updated: Feb 12, 2026

A Comprehensive Procedure to Evaluate the In Vivo Performance of Cancer Nanomedicines
Published on: March 4, 2017
Computational studies of micellar and nanoparticle nanomedicines
Soumyo Sen1, Yanxiao Han, Pavel Rehak
1Department of Chemistry, University of Illinois at Chicago, Chicago, IL, USA. pkral@uic.edu.
Abstract:
Nanomedicines are typically formed by nanocarriers which can deliver in a targeted manner drugs poorly soluble in blood, increase their therapeutic activities, and reduce their side effects. Many tested nanomedicines are formed by lipids, polymers, and other amphiphilic molecules isolated or self-assembled into various complexes and micelles, functionalized nanoparticles, and other bio-compatible composite materials. Here, we show how atomistic molecular dynamics simulations can be used to characterize and optimize the structure, stability, and activity of selected nanomedicines. We discuss modeling of nanomedicines based on micelles, which can deliver selected therapeutic agents, and nanoparticles designed to act like large drugs. We show how to model nanomedicines interacting with lipid membranes, viruses, and amyloid fibrils.
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