PDB: 5OCX, Crystal structure of ACPA E4 in complex with CII-C-13-CIT (311K, 38°C, 100 ns): random seed #2doi:10.7910/DVN/LBPX7THarvard Dataverse2023-10-164Stan, Razvan, 2023, "PDB: 5OCX, Crystal structure of ACPA E4 in complex with CII-C-13-CIT (311K, 38°C, 100 ns): random seed #2", https://doi.org/10.7910/DVN/LBPX7T, Harvard Dataverse, V4, UNF:6:uNGxEceuJxucRCFtVS4ZxA== [fileUNF]PDB: 5OCX, Crystal structure of ACPA E4 in complex with CII-C-13-CIT (311K, 38°C, 100 ns): random seed #2doi:10.7910/DVN/LBPX7TStan, RazvanHarvard DataverseStan, RazvanStan, Razvan2023-10-16Computer and Information ScienceMedicine, Health and Life Sciencesfeverautoimmune diseasesinflammationAnti-Citrullinated Protein Antibodiesrheumatoid arthritisautoantibodiesCrystal structure of ACPA E4 in complex with CII-C-13-CIT (311K, 38°C, 100 ns): random seed #2. Contains free binding energy calculations.<a href="http://creativecommons.org/publicdomain/zero/1.0">CC0 1.0</a>Singh PK, Stan RC. ThermoPCD: a database of molecular dynamics trajectories of antibody-antigen complexes at physiologic and fever-range temperatures. Database (Oxford). 2024 Mar 19; 2024:baae015. doi: 10.1093/database/baae015Singh PK, Stan RC. ThermoPCD: a database of molecular dynamics trajectories of antibody-antigen complexes at physiologic and fever-range temperatures. Database (Oxford). 2024 Mar 19; 2024:baae015. doi: 10.1093/database/baae0155ocx-rs2-311k-hbond.tab100013text/tab-separated-valuesUNF:6:f2omz8IIpxO3piipTvlHnA==5ocx-rs2-311k-rmsd.tab100012text/tab-separated-valuesUNF:6:tHg4HZqsvPgthGfKk3TrRA==5ocx-rs2-311k-sasa.tab100012text/tab-separated-valuesUNF:6:lBUz563chnv4gCKK76f2wQ==Time (ps).0.0100.00.010001.049.9999999999999928.87184355042123650.0UNF:6:Xd0BNWL8q82nJpopTOPPCw==Hydrogen bonds18.08.00.01.0.7.99450054994506052.19099743336789310001.0UNF:6:tdNRNpnW4EkH504BBal0eQ==Pairs within 0.35 nm0.02.154796831504598710001.00.05.0651934806519295.0.18.0UNF:6:fsBcjReYVHnMeV85sg3Rlw==Time (ps)0.00.028.87184491731381100.000007650.000003810001.050.00000236995278.UNF:6:o8DlsKAspsa1vrbsM5xrhw==fter lsq fit to Protein10001.00.420689956614338560.4183030.0.0.056851327372226455.029E-40.6959121UNF:6:GMrtD0L2QfmfVBhS0sDn8A==Time (ps)50000.010001.028871.84355042123250000.0.0.00.0100000.0UNF:6:yng+oh+Vq/c2RVgjFBvZ7g==Total216.7796580341966.3.05563062061626204.015216.716230.4960.010001.0UNF:6:7RjevlTXPQE14ep5fzRMig==5ocx-m.pdbapplication/vnd.palm5ocx-rs2-311k-0ns.pdbapplication/vnd.palm5ocx-rs2-311k-100ns.pdbapplication/vnd.palm5ocx-rs2-311k-50ns.pdbapplication/vnd.palm5ocx-rs2-311k-hbond.xvgapplication/octet-stream5ocx-rs2-311k-rmsd.xvgapplication/octet-stream5ocx-rs2-311k-sasa.xvgapplication/octet-streamcomplex.groapplication/octet-streamCOM.prmtopapplication/octet-streamem.edrapplication/octet-streamem.groapplication/octet-streamem.logtext/plainem.mdpapplication/octet-streamem.tprapplication/octet-streamem.trrapplication/octet-streamFINAL_DECOMP_MMPBSA.dattext/x-fixed-fieldFINAL_RESULTS_MMPBSA.csvtext/csvFINAL_RESULTS_MMPBSA.dattext/x-fixed-field_GMXMMPBSA_COM_FIXED.pdbapplication/vnd.palm_GMXMMPBSA_COM_index.ndxapplication/octet-stream_GMXMMPBSA_COM.inpcrdapplication/octet-stream_GMXMMPBSA_COM.pdbapplication/vnd.palm_GMXMMPBSA_complex_gb.mdout.0application/octet-stream_GMXMMPBSA_complex_gb_surf.dat.0application/octet-stream_GMXMMPBSA_complex.mdcrd.0application/octet-stream_GMXMMPBSA_complex_pb.mdout.0application/octet-stream_GMXMMPBSA_complex.pdbapplication/vnd.palm_GMXMMPBSA_dummycomplex.inpcrdapplication/octet-stream_GMXMMPBSA_dummyligand.inpcrdapplication/octet-stream_GMXMMPBSA_dummyreceptor.inpcrdapplication/octet-stream_GMXMMPBSA_gb_decomp_com.mdinapplication/octet-stream_GMXMMPBSA_gb_decomp_lig.mdinapplication/octet-stream_GMXMMPBSA_gb_decomp_rec.mdinapplication/octet-stream_GMXMMPBSA_infotext/plain; 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