MD_MAITcellLigands_i_2020

They also provide a first step to the risk assessment of photon-induced electron transfer (PET) in fluorophore-labelled ligand/MR1 complexes. The dataset contains:

• Simulation Interactions Diagram Reports (pdf) and statistics of non-covalent interaction counts (xlsx) of molecular dynamics simulations of natural MAIT cell ligands and their ethinylated or fluorophore-reacted analogs in ternary and binary MR1/TCR and MR1 complexes, respectively.
• Raw data of the molecular dynamics simulations: Desmond input and output files as generated by the implementation in Maestro molecular modelling package commercialized by Schrödinger Inc.; compressed; tar archives; The trajectory files found in the directories [MDsimulation_name]_trj have to be decompressed prior to visualization. The 4 simulations of the binary and ternary complexes of 5OERU and 5OPRU are found in archive_natural_ligands_5OERU.tar and archive_natural_ligands_5OPRU.tar. The 4 simulations of the ternary complexes of the R and S stereoisomers of their ethinylated analogues are contained in archive_ethinylated_ligands_SSRR_ternary.tar and archive_ethinylated_ligands_SSRS_ternary.tar while the simulations of the corresponding binary complexes are in archive_ethinylated_ligands_binary.tar. The 4 simulations of the binary complexes of the two stereoisomers of the fluorophore-reacted products are accessible in archive_fluorescent_ligands.tar. Links to other parts of the dataset: data.mendeley.com/drafts/wwxnsj66ks dx.doi.org/10.17632/wwxnsj66ks.1 (MD_MAITcellLigands_ii_2020) data.mendeley.com/drafts/d9byds5hs6 dx.doi.org/10.17632/d9byds5hs6.1 (MD_MAITcellLigands_iii_2020) data.mendeley.com/drafts/kbvs2cdyjg dx.doi.org/10.17632/kbvs2cdyjg.1 (MD_MAITcellLigands_iv_2020) data.mendeley.com/drafts/tp62zb6rg4 dx.doi.org/10.17632/tp62zb6rg4.1 (MD_MAITcellLigands_v_2020) data.mendeley.com/drafts/4d96x29xkp dx.doi.org/10.17632/4d96x29xkp.1 (MD_MAITcellLigands_vi_2020)