Hydrophobic contacts are given as average number of contacts per frame. Hydrogen bonds and cation-π occupancies are shown in percentages. Residues in bold indicate hydrogen bonds involving the amino a
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract We present an application for the calculation of radial distribution functions for
System info in README.yaml, including basic analysis - headgroup OP, averaged APL and repead distance, analysis performed only from eqilibrated part of the simulation, marked as "BINDINGEQ" here:
To demonstrate the capabilities of MD-ligand-receptor pipeline we launched it on the system: human DNA topoisomerase I in complex with camptothecin venom (CPT) and in covalent complex with a 22-base-p
System: Symmetric bilayer of cationic DMTAP (dimyristoyltrimethylammoniumpropane, 75 mol-%) and zwitterionic DMPC (dimyristoylphosphatidylcholine, 25 mol-%) lipids in water. N
