Computational models of virions were generated using cellPACK. From left to right, the five models illustrate a random distribution of an increasing number of spikes: 10 (average number of spikes for HIV-1 virions), 49 (average number of spikes for V1 hVLPs), 127 (average number of spikes for V4 hVLPs), 214 (highest number of spikes estimated…
The ability to locate and visualize proteins and macromolecular complexes in cells and tissues in 3D high resolution continues to be a challenge in biomedical studies. Various techniques and tools are key to this work. For example, light microscopy uses fluorescent labels to track elements of interest, but it provides an incomplete view, including only…
There’s long been a standard tradeoff in biochemistry: You can study overall shape (of, say, a macromolecule or an organelle) or high-resolution detail within, say, at the 10-40-nanometer scale. Seeing both at the same time would be one of today’s scientific Holy Grails. But new work by a research team at the National Biomedical Computation…
CRISPR-Cas9 conformational activation, as revealed from Gaussian accelerated Molecular Dynamics (GaMD) simulations. GaMD reveals the conformational change of the HNH domain (green) from its inactive configuration (top) to the active state (bottom). This conformational change, which occurs along milliseconds, is captured with atomic-level precision via the use of advanced simulation methods (i.e. GaMD) and state-of-the-art…
With the click of a button, a simulation is triggered and a user can visualize the dance a protein performs in a solution. Described above is the combined power of Kepler and Molecular Dynamic (MD) simulations. MD simulation is a powerful tool to study the atomistic details of a biological system. Atom movements across time are…