Yukun Wang

TL;DR: The two most important findings are: (a) simulation results depend strongly on force field parameters, making experimental verification of the simulations obligatory, and (b) slow orientational and conformational fluctuations mean that much longer sampling timescales (multi-μs) are needed if quantitative agreement between simulation averages and experimental data is to be achieved.

TL;DR: A new in silico method to predict quantitatively the BBB permeability for small-molecule drugs and shows accurate prediction of solute permeabilities at physiological temperature using high-temperature unbiased atomic detail molecular dynamics simulations of spontaneous drug diffusion across BBB bilayers.

TL;DR: In this study, unbiased microsecond time scale atomistic molecular dynamics simulation were performed on multiple melittin systems in 1,2-dimyristoyl-sn-glycero-3-phosphocholine membrane to capture the various events during the membrane disorder produced bymelittin, and observed bent U-shaped conformations of melitt in all simulations, and a special double U- shaped structure.

TL;DR: In this article, two collective variables are designed to acquire a continuous trajectory of the transmembrane ion permeation process and small statistical errors through umbrella sampling, and a water-bridge mechanism is discussed in detail.