restraintmaker a graph based approach to se1ect distance restraints in free energy ca1cu1ations with dua1 topo1ogyThe calculation of relative binding free energies (RBFE) involves the choice of the end-state/system representation, of a sampling approach, and of a free-energy estimator. System...
To characterize the time evolution of the virus-laden droplets during the transport stage, we distinguish the droplets that remain within the puff, whose diameter is less than a cutoff (i.e., d < dexit), from the droplets (i.e., d > dexit) that escape out of the puff. As...