WaSiMAP - MD Test Data This repository contains the MD test data for the WaSiMap (Water Site Mining and Analysis Pipeline) software, consisting of two datasets. Dataset I has three MD simulations of
In this study, we employed classical molecular dynamics to simulate the encapsulation and examine the dynamical behaviour of an adamantane molecule inside a single-walled carbon nanotube. As a result,
This archive contains data and code related to "Sublytic gasdermin-D pores captured in atomistic molecular simulations" by Schaefer & Hummer. Included are molecular dynamics parameter files, initi
Set of 772 all-atom trajectories simulated from an unbound (apo) configuration of the human p56 -lck tyrosine kinase SH2 domain with its high-specificity phosphopeptide recognition substrate pYEEI
