Search for dissertations about: "QM MM-FEP"

Found 1 swedish dissertation containing the words QM MM-FEP.

2. 1. Theoretical studies of protein-ligand binding

   Author : Majda Misini Ignjatovic; Beräkningskemi; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Protein-ligand binding; MD; GIST; GCMC; FEP; Solvation; Entropy; Water; QM MM-FEP; Protein-ligand binding; MD; GIST; GCMC; FEP; Solvation; Entropy; Water; QM MM-FEP;

   Abstract : Understanding how drugs work is of great importance, since it can facilitate drug discovery, both time- and costwise. At the same time, it is important to have methods that can help predict how well does a potential drug molecule bind to its target. Computational methods can in many ways contribute to drug design process. READ MORE