Docking cholesterol to integral membrane proteins with Rosetta
Lipid molecules such as cholesterol interact with the surface of integral membrane proteins (IMP) in a mode different from drug-like…
PLOS Computational BiologyWe develop software permitting robust rational design of such molecules. The chemical building blocks that we are most interested in, and from which chemists can synthesize new molecules, include amino acids with exotic side chains, mirror-image D-amino acids, β- and γ- amino acids, peptoids and more exotic polymer building blocks. Our interests include the rational design of peptide macrocycle drugs able to bind to targets of therapeutic interest, the robust engineering of new enzymes able to catalyze chemical reactions of industrial or medicinal use, and the creation of new nanomaterials with exotic properties. We are also greatly interested in harnessing new and emerging computational technologies, such as GPUs, FPGAs, quantum computers and deep neural networks, to further advance physics-based heteropolymer design methods.
Lipid molecules such as cholesterol interact with the surface of integral membrane proteins (IMP) in a mode different from drug-like…
PLOS Computational BiologyNovel design of proteins to target receptors for treatment or tissue augmentation has come to the fore owing to advancements…
Methods in Molecular BiologyMolecular docking, which aims to find the most stable interacting configuration of a set of molecules, is of critical importance…
ArXivApril 28, 2023
October 05, 2021
July 30, 2020
No events are scheduled in October.