{"id":"https://openalex.org/W4385294477","doi":"https://doi.org/10.1007/s10822-023-00518-0","title":"Exploring binding positions and backbone conformations of peptide ligands of proteins with a backbone-centred statistical energy function","display_name":"Exploring binding positions and backbone conformations of peptide ligands of proteins with a backbone-centred statistical energy function","publication_year":2023,"publication_date":"2023-07-27","ids":{"openalex":"https://openalex.org/W4385294477","doi":"https://doi.org/10.1007/s10822-023-00518-0","pmid":"https://pubmed.ncbi.nlm.nih.gov/37498491"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-023-00518-0","is_oa":false,"landing_page_url":"http://dx.doi.org/10.1007/s10822-023-00518-0","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5100388648","display_name":"Lu Zhang","orcid":"https://orcid.org/0000-0002-6407-491X"},"institutions":[{"id":"https://openalex.org/I126520041","display_name":"University of Science and Technology of China","ror":"https://ror.org/04c4dkn09","country_code":"CN","type":"education","lineage":["https://openalex.org/I126520041","https://openalex.org/I19820366"]},{"id":"https://openalex.org/I4210103894","display_name":"Hefei National Center for Physical Sciences at Nanoscale","ror":"https://ror.org/01jeedh73","country_code":"CN","type":"facility","lineage":["https://openalex.org/I126520041","https://openalex.org/I19820366","https://openalex.org/I4210103894"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Lu Zhang","raw_affiliation_strings":["MOE Key Laboratory for Membraneless Organelles and Cellular Dynamics, Hefei National Laboratory for Physical Sciences at the Microscale, School of Life Sciences, Division of Life Sciences and Medicine, University of Science and Technology of China, Hefei, 230027, Anhui, China","MOE Key Laboratory for Membraneless Organelles and Cellular Dynamics, Hefei National Laboratory for Physical Sciences at the Microscale, School of Life Sciences, Division of Life Sciences and Medicine, University of Science and Technology of China, Hefei, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"MOE Key Laboratory for Membraneless Organelles and Cellular Dynamics, Hefei National Laboratory for Physical Sciences at the Microscale, School of Life Sciences, Division of Life Sciences and Medicine, University of Science and Technology of China, Hefei, 230027, Anhui, China","institution_ids":["https://openalex.org/I126520041","https://openalex.org/I4210103894"]},{"raw_affiliation_string":"MOE Key Laboratory for Membraneless Organelles and Cellular Dynamics, Hefei National Laboratory for Physical Sciences at the Microscale, School of Life Sciences, Division of Life Sciences and Medicine, University of Science and Technology of China, Hefei, China","institution_ids":["https://openalex.org/I126520041","https://openalex.org/I4210103894"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5036086539","display_name":"Haiyan Liu","orcid":"https://orcid.org/0000-0002-5926-820X"},"institutions":[{"id":"https://openalex.org/I126520041","display_name":"University of Science and Technology of China","ror":"https://ror.org/04c4dkn09","country_code":"CN","type":"education","lineage":["https://openalex.org/I126520041","https://openalex.org/I19820366"]},{"id":"https://openalex.org/I4210103894","display_name":"Hefei National Center for Physical Sciences at Nanoscale","ror":"https://ror.org/01jeedh73","country_code":"CN","type":"facility","lineage":["https://openalex.org/I126520041","https://openalex.org/I19820366","https://openalex.org/I4210103894"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Haiyan Liu","raw_affiliation_strings":["Biomedical Sciences and Health Laboratory of Anhui Province, University of Science and Technology of China, Hefei, 230027, Anhui, China. hyliu@ustc.edu.cn","MOE Key Laboratory for Membraneless Organelles and Cellular Dynamics, Hefei National Laboratory for Physical Sciences at the Microscale, School of Life Sciences, Division of Life Sciences and Medicine, University of Science and Technology of China, Hefei, 230027, Anhui, China. hyliu@ustc.edu.cn","School of Data Science, University of Science and Technology of China, Hefei, 230027, Anhui, China. hyliu@ustc.edu.cn","Biomedical Sciences and Health Laboratory of Anhui Province, University of Science and Technology of China, Hefei, China","MOE Key Laboratory for Membraneless Organelles and Cellular Dynamics, Hefei National Laboratory for Physical Sciences at the Microscale, School of Life Sciences, Division of Life Sciences and Medicine, University of Science and Technology of China, Hefei, China","School of Data Science, University of Science and Technology of China, Hefei, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Biomedical Sciences and Health Laboratory of Anhui Province, University of Science and Technology of China, Hefei, 230027, Anhui, China. hyliu@ustc.edu.cn","institution_ids":["https://openalex.org/I126520041"]},{"raw_affiliation_string":"MOE Key Laboratory for Membraneless Organelles and Cellular Dynamics, Hefei National Laboratory for Physical Sciences at the Microscale, School of Life Sciences, Division of Life Sciences and Medicine, University of Science and Technology of China, Hefei, 230027, Anhui, China. hyliu@ustc.edu.cn","institution_ids":["https://openalex.org/I126520041","https://openalex.org/I4210103894"]},{"raw_affiliation_string":"School of Data Science, University of Science and Technology of China, Hefei, 230027, Anhui, China. hyliu@ustc.edu.cn","institution_ids":["https://openalex.org/I126520041"]},{"raw_affiliation_string":"Biomedical Sciences and Health Laboratory of Anhui Province, University of Science and Technology of China, Hefei, China","institution_ids":["https://openalex.org/I126520041"]},{"raw_affiliation_string":"MOE Key Laboratory for Membraneless Organelles and Cellular Dynamics, Hefei National Laboratory for Physical Sciences at the Microscale, School of Life Sciences, Division of Life Sciences and Medicine, University of Science and Technology of China, Hefei, China","institution_ids":["https://openalex.org/I126520041","https://openalex.org/I4210103894"]},{"raw_affiliation_string":"School of Data Science, University of Science and Technology of China, Hefei, China","institution_ids":["https://openalex.org/I126520041"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5036086539"],"corresponding_institution_ids":["https://openalex.org/I126520041","https://openalex.org/I4210103894"],"apc_list":{"value":3690,"currency":"USD","value_usd":3690},"apc_paid":null,"fwci":0.2791,"has_fulltext":false,"cited_by_count":3,"citation_normalized_percentile":{"value":0.50361019,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":97},"biblio":{"volume":"37","issue":"10","first_page":"463","last_page":"478"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10521","display_name":"RNA and protein synthesis mechanisms","score":0.9994999766349792,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9994000196456909,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.529482901096344},{"id":"https://openalex.org/keywords/peptide","display_name":"Peptide","score":0.5288504362106323},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.46757772564888},{"id":"https://openalex.org/keywords/maxima-and-minima","display_name":"Maxima and minima","score":0.46252331137657166},{"id":"https://openalex.org/keywords/energy-landscape","display_name":"Energy landscape","score":0.4434109628200531},{"id":"https://openalex.org/keywords/backbone-network","display_name":"Backbone network","score":0.42783695459365845},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.4101082682609558},{"id":"https://openalex.org/keywords/crystallography","display_name":"Crystallography","score":0.39895880222320557},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.3550877571105957},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.2883688807487488},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.2601643204689026},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.1476881504058838},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.13986539840698242},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.1347428858280182}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.529482901096344},{"id":"https://openalex.org/C2779281246","wikidata":"https://www.wikidata.org/wiki/Q172847","display_name":"Peptide","level":2,"score":0.5288504362106323},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.46757772564888},{"id":"https://openalex.org/C186633575","wikidata":"https://www.wikidata.org/wiki/Q845060","display_name":"Maxima and minima","level":2,"score":0.46252331137657166},{"id":"https://openalex.org/C119621388","wikidata":"https://www.wikidata.org/wiki/Q5377166","display_name":"Energy landscape","level":2,"score":0.4434109628200531},{"id":"https://openalex.org/C88796919","wikidata":"https://www.wikidata.org/wiki/Q1142907","display_name":"Backbone network","level":2,"score":0.42783695459365845},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.4101082682609558},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.39895880222320557},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.3550877571105957},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.2883688807487488},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.2601643204689026},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.1476881504058838},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.13986539840698242},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.1347428858280182},{"id":"https://openalex.org/C134306372","wikidata":"https://www.wikidata.org/wiki/Q7754","display_name":"Mathematical analysis","level":1,"score":0.0},{"id":"https://openalex.org/C31258907","wikidata":"https://www.wikidata.org/wiki/Q1301371","display_name":"Computer network","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010455","descriptor_name":"Peptides","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D010455","descriptor_name":"Peptides","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D010455","descriptor_name":"Peptides","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1007/s10822-023-00518-0","is_oa":false,"landing_page_url":"http://dx.doi.org/10.1007/s10822-023-00518-0","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},{"id":"pmid:37498491","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/37498491","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of computer-aided molecular design","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Affordable and clean energy","score":0.8399999737739563,"id":"https://metadata.un.org/sdg/7"}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":56,"referenced_works":["https://openalex.org/W1508178505","https://openalex.org/W1576533924","https://openalex.org/W1748445510","https://openalex.org/W1972043325","https://openalex.org/W2006444198","https://openalex.org/W2008708467","https://openalex.org/W2038139711","https://openalex.org/W2056617023","https://openalex.org/W2064563552","https://openalex.org/W2066690664","https://openalex.org/W2070885633","https://openalex.org/W2075460992","https://openalex.org/W2075770210","https://openalex.org/W2077591905","https://openalex.org/W2080590910","https://openalex.org/W2093221728","https://openalex.org/W2103945336","https://openalex.org/W2106140689","https://openalex.org/W2112959255","https://openalex.org/W2115198717","https://openalex.org/W2116890528","https://openalex.org/W2126103104","https://openalex.org/W2134450923","https://openalex.org/W2148118122","https://openalex.org/W2151460035","https://openalex.org/W2156495637","https://openalex.org/W2156876686","https://openalex.org/W2311078281","https://openalex.org/W2332712348","https://openalex.org/W2346045962","https://openalex.org/W2606439133","https://openalex.org/W2609643846","https://openalex.org/W2739354616","https://openalex.org/W2891841439","https://openalex.org/W2945287782","https://openalex.org/W2945669687","https://openalex.org/W2948988173","https://openalex.org/W2949301320","https://openalex.org/W2954253694","https://openalex.org/W2989052455","https://openalex.org/W3041180919","https://openalex.org/W3084236163","https://openalex.org/W3094695530","https://openalex.org/W3103730625","https://openalex.org/W3105643282","https://openalex.org/W3120712761","https://openalex.org/W3177828909","https://openalex.org/W3186179742","https://openalex.org/W3195584572","https://openalex.org/W3204297934","https://openalex.org/W4210922059","https://openalex.org/W4220765272","https://openalex.org/W4283172172","https://openalex.org/W4286491305","https://openalex.org/W4293413312","https://openalex.org/W4296032638"],"related_works":["https://openalex.org/W2998096374","https://openalex.org/W2124175595","https://openalex.org/W2080690496","https://openalex.org/W2135538908","https://openalex.org/W4320932432","https://openalex.org/W2090433880","https://openalex.org/W2095139726","https://openalex.org/W2259524780","https://openalex.org/W4385429120","https://openalex.org/W4386624117"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":1}],"updated_date":"2026-07-28T07:46:37.118299","created_date":"2025-10-10T00:00:00"}