Combining polarized light methods reveals hidden molecular orientations with precision
Image quality often makes the difference between an amazing multimedia experience, like feeling immersed in a high-definition ...
Protein cage system can control conformational changes in aromatic side chains
Manipulating protein side-chain dynamics could be used to propagate molecular behavior and information ... a Protein Cage ...
Dynamic density functional theory offers new approach to understanding protein–membrane interactions
Proteins interacting with cell membranes play a vital role in countless biological processes, from how cells communicate to ...
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New toolkit makes molecular dynamics simulations more accessible
Molecular dynamics (MD ... These included the folding of the mini-protein chignolin, the motion of protein domains in a SARS-CoV-2 enzyme, and ligand dissociation from an important adenosine ...
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30 years of free energy perturbation theory: From free energies of hydration to drug discovery
In conjunction with molecular dynamics and Monte Carlo simulations ... reactions in solution, and protein-ligand binding. An overview of our FEP efforts beginning with the ethane to methanol ...
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The John Chodera Lab: Research Overview
as well as understanding the physical driving forces behind ligand recognition the evolution of resistance mutations. The Chodera group makes use of advanced algorithms for molecular dynamics ...