Juan Ruso Beiras, Michael González-Durruthy, Ramon Rial
{"title":"Protein ligand complexation: a computational and experimental approach","authors":"Juan Ruso Beiras, Michael González-Durruthy, Ramon Rial","doi":"10.3390/mol2net-07-12069","DOIUrl":null,"url":null,"abstract":"Abstract. Herein, we present an integrated computational and experimental study to tackle the interactions between proteins and ligands. As an example of a protein we have chosen fibrinogen, a blood serum protein related to coagulation processes. While as a ligand we have chosen a penicillin: cloxacillin. With respect to computational tools molecular docking simulation with elastic network based on collective low-frequency normal modes and perturbation response","PeriodicalId":136053,"journal":{"name":"Proceedings of MOL2NET'21, Conference on Molecular, Biomedical & Computational Sciences and Engineering, 7th ed.","volume":"56 1","pages":"0"},"PeriodicalIF":0.0000,"publicationDate":"2021-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Proceedings of MOL2NET'21, Conference on Molecular, Biomedical & Computational Sciences and Engineering, 7th ed.","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.3390/mol2net-07-12069","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
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Abstract
Abstract. Herein, we present an integrated computational and experimental study to tackle the interactions between proteins and ligands. As an example of a protein we have chosen fibrinogen, a blood serum protein related to coagulation processes. While as a ligand we have chosen a penicillin: cloxacillin. With respect to computational tools molecular docking simulation with elastic network based on collective low-frequency normal modes and perturbation response
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