Prediction of Membrane Permeation by Parallel Cascade Selection Molecular Dynamics

This thesis explores how medicines, especially complex molecules called cyclic peptides, cross cell membranes so they can be absorbed by the body. Traditional laboratory tests provide useful data but cannot show the detailed movements of atoms during this process. In this work, I developed a new computer simulation method that gives a clearer and more reliable picture of how drugs pass through membranes. The method was tested on both small molecules and cyclic peptides, showing strong agreement with experiments. These insights may help design better oral medicines in the future.