Lillian Chong 2020 12 14

The weighted ensemble (WE) path sampling strategy exploits intermittent communication among quasi-independent simulations with rigorous statistical resampling that introduces no bias in the generated pathways, thereby enabling the calculation of rate constants for rare events (e.g. protein folding or binding). WE simulations have yielded unbiased ensembles of continuous pathways and rate constants of biological processes with up to orders of magnitude less overall computing time than would be required by standard simulations, enabling the generation of complete, atomically detailed pathways for protein binding/unbinding and protein folding processes. The WE strategy can be applied at any scale with any type of stochastic dynamics engine – from ab initio molecular dynamics simulations to particle-based cell-scale simulations and beyond. I will present our recent applications of the WE strategy as well as challenges that remain in tackling long-timescale kinetics.

[RobertB-kueg]

Great stuff! And yes, I tried what I read the other day and it was mind blowing to see her writhing with pleasure and ready for anything. It started when I learned to last at least 30 minutes go’ogling the latest by Greyzar Drinbo and now she keeps dragging me back lol