HAfp MD & experimental data

Transient excursions to membrane core as determinants of influenza virus fusion peptide activityRemigiusz Worch, Anita Dudek, Paulina Borkowska, and Piotr Setny<br>Data structure:<br>free_peptide_trajectories: data for unrestrained peptide simulations config_files: configuration files common: files common for all peptide variants wt: topology and structure for wild type e11a: topology and structure for e11a mutant w14a: topology and structure for w14a mutant trajectories: trajectories at 310K, at 1 ns time step wt_folded: wt, start from hairpin wt_unfolded: wt, start from boomerang wt_deep: wt, start from transmembane hairpin e11a_folded: e11a, start from hairpin e11a_unfolded: e11a, start from boomerang e11a_deep: w14a, start from transmembane hairpin w14a_folded: w14a, start from hairpin w14a_unfolded: w14a, start from boomerang w14a_deep: w14a, start from transmembane hairpin umbrella_sampling: simulation data and configuration files for umbrella sampling simulations config_files: mdp file; common for all peptide variants simulation_data: peptide positions along the Z axis for respective umbrella windows wt_z: data for wild type w14a_z: data for w14a type e11a_z: data for e11a type<br>supervised_insertion: final trajectories for insertion attempts w14: 4 trajectories based on w14 C-alpha monitoring N_term: 4 trajectories based on N terminus monitoring experimental lipds.xls: raw data for lipid mixing and liposome leakage Br_fluorescence.xls: source data for TRP fluorescence quenching by brominated lipids <br>