Sökning: "MM PBSA"
Hittade 4 avhandlingar innehållade orden MM PBSA.
Sammanfattning : Most drugs act on biomacromolecules. The Cost of developing new drugs is very high. A method to accurately predict binding affinities would be very useful. LÄS MER
Sammanfattning : A method to accurately estimate the binding affinity of a small molecule to a receptor would be indispensable in numerous fields. For instance, most drugs exert their action by binding to a macromolecule target. Thus, a lot of time and resources could be saved in drug design by predicting affinities by computer programs. LÄS MER
Sammanfattning : Computational methods gained a widespread use in drug discovery. Understanding conformational dynamics of protein and mechanisms of protein-ligand binding are two major areas in drug discovery. Molecular dynamics (MD) simulation have been routinely used to study conformational dynamics of protein and mechanisms of protein-ligand binding. LÄS MER
Sammanfattning : Proteins are dynamic structural entities that are involved in many biophysical processes through molecular interactions with their ligands. Protein-ligand interactions are of fundamental importance for computer-aided drug discovery. LÄS MER