Comprehensive Comparison of Molecular Fragmentation Schemes for Proteins

This repository contains coordinates associated with the study titled "Comprehensive Comparison of Molecular Fragmentation Schemes for Proteins." Folder Structure: {protein_multconf}: one of the 12 investigated proteins with multiple conformers: 1AML, 1EWS, 1WN8, 2GW9, 2KCF, 2KYJ, 2LEW, 2LG5, 2M9E, 2NC3, 2RT4, 5KPH{protein_singleconf}: one of the 15 investigated proteins with one conformer: 1BHI, 1BZG, 1CTF, 1FKF, 1UBQ, 1VTP, 2JPK, 2KIB, 2LHO_A, 2LHO_B, 2PPZ, 2RLK, 2YSC, 3I40, 3L32========== /{protein_multconf}/ ==========/{protein_multconf}/mfhc/fragments/model{$i}: Coordinates of the whole protein {protein_multconf}.xyz and initial disjoint fragments in the MFHC scheme {protein_multconf}_{$j}.xyz. {$i} = conformer of the protein, {$j} = fragment number /{protein_multconf}/mim/fragments/model{$i}: Coordinates of the whole protein {protein_multconf}.xyz and initial disjoint fragments in the MIM scheme {protein_multconf}_{$j}.xyz. {$i} = conformer of the protein, {$j} = fragment number /{protein_multconf}/ppgmbe/fragments/model{$i}: Coordinates of the whole protein {protein_multconf}.xyz and initial disjoint fragments in the pp-GMBE scheme {protein_multconf}_{$j}.xyz. {$i} = conformer of the protein, {$j} = fragment number ========== /{protein_singleconf}/ ==========/{protein_singleconf}/mfhc/fragments/: Coordinates of the whole protein {protein_multconf}.xyz and initial disjoint fragments in the MFHC scheme {protein_singleconf}_{$j}.xyz. {$j} = fragment number /{protein_singleconf}/mim/fragments/: Coordinates of the whole protein {protein_multconf}.xyz and initial disjoint fragments in the MIM scheme {protein_singleconf}_{$j}.xyz. {$j} = fragment number /{protein_singleconf}/ppgmbe/fragments/: Coordinates of the whole protein {protein_multconf}.xyz and initial disjoint fragments in the pp-GMBE scheme {protein_singleconf}_{$j}.xyz. {$j} = fragment number Notes:For any inquiries or clarifications, please contact the creators.