Understanding of macrocyclic conformational landscape to reveal molecular chameleonic behavior
||Understanding of macrocyclic conformational landscape to reveal molecular chameleonic behavior|
||SNIC Small Compute|
||Vasanthanathan Poongavanam <email@example.com>|
||2021-03-30 – 2022-04-01|
Drugs having a molecular weight >600-700 Da adopt a limited number of conformations in different environments. This allows them to behave as molecular chameleons that adapt to the environment, thereby combining high solubility with permeability across cell membranes and potent target binding. However, the understanding of the relationships between chemical structure, populated conformations and properties is lacking for this class of larger drugs. In this project we will investigate how the drugs partition from aqueous phase into a lipid membrane using all-atom molecular dynamics. This helps to understand conformational landscape of drugs that behave as molecular chameleons.