Our latest manuscript entitled “On the interaction of hyaluronic acid with synovial fluid lipid membranes” features work by two PhD students in the lab (Paul Smith & Rob Ziolek) and an undergraduate student who worked with us last summer (Elena Gazzarrini). In this manuscript, we used all-atom molecular dynamics simulations to …
The length and size of modern MD trajectories can present problems when it comes to storing, analysing and especially viewing your simulations. In regards to the latter, one common solution is to create a second copy of a trajectory with some frames skipped or with the solvent removed. This is …
At the end of 2018, Paul Smith & Mateusz Bieniek applied for and were awarded the Warren L. DeLano Memorial PyMOL Open-Source Fellowship. (Congratulations Paul & Mat!) They were the first ‘team’ to be awarded this fellowship, which is “awarded by Schrödinger to supplement the income of an outstanding member of …
Survival Probability (SP) is the probability that a group of particles remain in a specified region for a certain amount of time [P. Liu et al, J. Phys. Chem. B., 2004]. One application of the Survival Probability is finding the probability that ions are going to remain at an interface for …