There are nearly 1000 trillion atoms per cell and nearly 37.2 trillion cells in the human body. However, coarse-grained simulation can reduce this significantly (arms and legs optional)?! Is the assembly of the system a bigger challenge than running it?!
Wouldn't that be nice?
The immense complexity of building such a molecular system (and the computer to run it) notwithstanding, keep in mind that at this stage, we still struggle to simulate systems as complex as a full ribosome (all proteins and rRNAs) or viruses. We haven't even begun to tackle the problem of simulating a full organelle at the molecular level (I'm talking FULL organelle, e.g. a mitochondrion with both membranes, its proteins, its ribosomes etc, not just a membrane vesicle), let alone a whole cell.
Some problem has been made in that area using other levels of resolution and, therefore, other simulation schemes, such as supra-coarse grained modeling (in which one CG particle represents, e.g. an entire protein instead of 4-to-6 atoms) with Brownian Dynamics or Continuum Mechanics. But, even with those approaches, a whole-body simulation is, at this stage, unfeasible.
Arms and legs optional? Goodness gracious. Ha ha ha . . .
But i have been coarse-graining my brain for several years and now i am approaching the state in which i can replace my entire brain by a single dummy (pun intended) bead.
We can definitely simulate dynamics of human body but it is not at molecular level. The biggest systems that can be modelled with molecular dynamics simulations-as far as I know- are some viral capsids without the genomic content and machinery.
- Badges
- Science topic