Publication Information

{'id': 'https://openalex.org/W2000232506', 'doi': 'https://doi.org/10.1039/c1cp20520j', 'title': 'J-coupling constants for a trialanine peptide as a function of dihedral angles calculated by density functional theory over the full Ramachandran space', 'display_name': 'J-coupling constants for a trialanine peptide as a function of dihedral angles calculated by density functional theory over the full Ramachandran space', 'publication_year': 2011, 'publication_date': '2011-01-01', 'ids': {'openalex': 'https://openalex.org/W2000232506', 'doi': 'https://doi.org/10.1039/c1cp20520j', 'mag': '2000232506', 'pmid': 'https://pubmed.ncbi.nlm.nih.gov/21897927', 'pmcid': 'https://www.ncbi.nlm.nih.gov/pmc/articles/3538093'}, 'language': 'en', 'primary_location': {'is_oa': False, 'landing_page_url': 'https://doi.org/10.1039/c1cp20520j', 'pdf_url': None, 'source': {'id': 'https://openalex.org/S181332294', 'display_name': 'Physical Chemistry Chemical Physics', 'issn_l': '1463-9076', 'issn': ['1463-9076', '1463-9084'], 'is_oa': False, 'is_in_doaj': False, 'is_core': True, 'host_organization': 'https://openalex.org/P4310320556', 'host_organization_name': 'Royal Society of Chemistry', 'host_organization_lineage': ['https://openalex.org/P4310320556'], 'host_organization_lineage_names': ['Royal Society of Chemistry'], 'type': 'journal'}, 'license': None, 'license_id': None, 'version': None, 'is_accepted': False, 'is_published': False}, 'type': 'article', 'type_crossref': 'journal-article', 'indexed_in': ['crossref', 'pubmed'], 'open_access': {'is_oa': True, 'oa_status': 'green', 'oa_url': 'https://dugi-doc.udg.edu/bitstream/10256/15962/1/AM-JCouplingConstants.pdf', 'any_repository_has_fulltext': True}, 'authorships': [{'author_position': 'first', 'author': {'id': 'https://openalex.org/A5037755542', 'display_name': 'Pedro Salvador', 'orcid': 'https://orcid.org/0000-0003-1823-7295'}, 'institutions': [{'id': 'https://openalex.org/I251424209', 'display_name': 'University of Girona', 'ror': 'https://ror.org/01xdxns91', 'country_code': 'ES', 'type': 'education', 'lineage': ['https://openalex.org/I251424209']}], 'countries': ['ES'], 'is_corresponding': False, 'raw_author_name': 'Pedro Salvador', 'raw_affiliation_strings': ['Institute of Computational Chemistry and Department of Chemistry, University of Girona, 17071 Girona, Catalonia, Spain.'], 'affiliations': [{'raw_affiliation_string': 'Institute of Computational Chemistry and Department of Chemistry, University of Girona, 17071 Girona, Catalonia, Spain.', 'institution_ids': ['https://openalex.org/I251424209']}]}, {'author_position': 'middle', 'author': {'id': 'https://openalex.org/A5064392872', 'display_name': 'I-Hsien Tsai', 'orcid': None}, 'institutions': [{'id': 'https://openalex.org/I174216632', 'display_name': 'City University of New York', 'ror': 'https://ror.org/00453a208', 'country_code': 'US', 'type': 'education', 'lineage': ['https://openalex.org/I174216632']}], 'countries': ['US'], 'is_corresponding': False, 'raw_author_name': 'I-Hsien (Midas) Tsai', 'raw_affiliation_strings': ['Department of Chemistry, City University of New York, Hunter College and the Graduate School, 695 Park Avenue,New York,USA'], 'affiliations': [{'raw_affiliation_string': 'Department of Chemistry, City University of New York, Hunter College and the Graduate School, 695 Park Avenue,New York,USA', 'institution_ids': ['https://openalex.org/I174216632']}]}, {'author_position': 'last', 'author': {'id': 'https://openalex.org/A5111778573', 'display_name': 'J. J. Dannenberg', 'orcid': None}, 'institutions': [{'id': 'https://openalex.org/I174216632', 'display_name': 'City University of New York', 'ror': 'https://ror.org/00453a208', 'country_code': 'US', 'type': 'education', 'lineage': ['https://openalex.org/I174216632']}], 'countries': ['US'], 'is_corresponding': False, 'raw_author_name': 'J. J. Dannenberg', 'raw_affiliation_strings': ['Department of Chemistry, City University of New York, Hunter College and the Graduate School, 695 Park Avenue,New York,USA'], 'affiliations': [{'raw_affiliation_string': 'Department of Chemistry, City University of New York, Hunter College and the Graduate School, 695 Park Avenue,New York,USA', 'institution_ids': ['https://openalex.org/I174216632']}]}], 'institution_assertions': [], 'countries_distinct_count': 2, 'institutions_distinct_count': 2, 'corresponding_author_ids': [], 'corresponding_institution_ids': [], 'apc_list': None, 'apc_paid': None, 'fwci': 0.145, 'has_fulltext': True, 'fulltext_origin': 'pdf', 'cited_by_count': 9, 'citation_normalized_percentile': {'value': 0.635574, 'is_in_top_1_percent': False, 'is_in_top_10_percent': False}, 'cited_by_percentile_year': {'min': 84, 'max': 85}, 'biblio': {'volume': '13', 'issue': '39', 'first_page': '17484', 'last_page': '17484'}, 'is_retracted': False, 'is_paratext': False, 'primary_topic': {'id': 'https://openalex.org/T11162', 'display_name': 'Enzyme Structure and Function', 'score': 0.9982, 'subfield': {'id': 'https://openalex.org/subfields/2505', 'display_name': 'Materials Chemistry'}, 'field': {'id': 'https://openalex.org/fields/25', 'display_name': 'Materials Science'}, 'domain': {'id': 'https://openalex.org/domains/3', 'display_name': 'Physical Sciences'}}, 'topics': [{'id': 'https://openalex.org/T11162', 'display_name': 'Enzyme Structure and Function', 'score': 0.9982, 'subfield': {'id': 'https://openalex.org/subfields/2505', 'display_name': 'Materials Chemistry'}, 'field': {'id': 'https://openalex.org/fields/25', 'display_name': 'Materials Science'}, 'domain': {'id': 'https://openalex.org/domains/3', 'display_name': 'Physical Sciences'}}, {'id': 'https://openalex.org/T10044', 'display_name': 'Protein Structure and Dynamics', 'score': 0.9974, '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/T12748', 'display_name': 'Molecular spectroscopy and chirality', 'score': 0.9963, 'subfield': {'id': 'https://openalex.org/subfields/1607', 'display_name': 'Spectroscopy'}, 'field': {'id': 'https://openalex.org/fields/16', 'display_name': 'Chemistry'}, 'domain': {'id': 'https://openalex.org/domains/3', 'display_name': 'Physical Sciences'}}], 'keywords': [{'id': 'https://openalex.org/keywords/ramachandran-plot', 'display_name': 'Ramachandran plot', 'score': 0.9924929}, {'id': 'https://openalex.org/keywords/dihedral-angle', 'display_name': 'Dihedral angle', 'score': 0.9754455}, {'id': 'https://openalex.org/keywords/coupling-constant', 'display_name': 'Coupling constant', 'score': 0.65649074}, {'id': 'https://openalex.org/keywords/cineradiography', 'display_name': 'Cineradiography', 'score': 0.42099124}], 'concepts': [{'id': 'https://openalex.org/C14301744', 'wikidata': 'https://www.wikidata.org/wiki/Q579211', 'display_name': 'Ramachandran plot', 'level': 3, 'score': 0.9924929}, {'id': 'https://openalex.org/C89025888', 'wikidata': 'https://www.wikidata.org/wiki/Q911907', 'display_name': 'Dihedral angle', 'level': 4, 'score': 0.9754455}, {'id': 'https://openalex.org/C183276030', 'wikidata': 'https://www.wikidata.org/wiki/Q1193095', 'display_name': 'Coupling constant', 'level': 2, 'score': 0.65649074}, {'id': 'https://openalex.org/C185592680', 'wikidata': 'https://www.wikidata.org/wiki/Q2329', 'display_name': 'Chemistry', 'level': 0, 'score': 0.6002739}, {'id': 'https://openalex.org/C131584629', 'wikidata': 'https://www.wikidata.org/wiki/Q4308705', 'display_name': 'Coupling (piping)', 'level': 2, 'score': 0.5031392}, {'id': 'https://openalex.org/C14036430', 'wikidata': 'https://www.wikidata.org/wiki/Q3736076', 'display_name': 'Function (biology)', 'level': 2, 'score': 0.4826608}, {'id': 'https://openalex.org/C147597530', 'wikidata': 'https://www.wikidata.org/wiki/Q369472', 'display_name': 'Computational chemistry', 'level': 1, 'score': 0.477025}, {'id': 'https://openalex.org/C2778572836', 'wikidata': 'https://www.wikidata.org/wiki/Q380933', 'display_name': 'Space (punctuation)', 'level': 2, 'score': 0.45990583}, {'id': 'https://openalex.org/C152365726', 'wikidata': 'https://www.wikidata.org/wiki/Q1048589', 'display_name': 'Density functional theory', 'level': 2, 'score': 0.42643613}, {'id': 'https://openalex.org/C2909897528', 'wikidata': 'https://www.wikidata.org/wiki/Q614984', 'display_name': 'Cineradiography', 'level': 2, 'score': 0.42099124}, {'id': 'https://openalex.org/C8010536', 'wikidata': 'https://www.wikidata.org/wiki/Q160398', 'display_name': 'Crystallography', 'level': 1, 'score': 0.39651445}, {'id': 'https://openalex.org/C121332964', 'wikidata': 'https://www.wikidata.org/wiki/Q413', 'display_name': 'Physics', 'level': 0, 'score': 0.36779946}, {'id': 'https://openalex.org/C192562407', 'wikidata': 'https://www.wikidata.org/wiki/Q228736', 'display_name': 'Materials science', 'level': 0, 'score': 0.15745729}, {'id': 'https://openalex.org/C62520636', 'wikidata': 'https://www.wikidata.org/wiki/Q944', 'display_name': 'Quantum mechanics', 'level': 1, 'score': 0.15486887}, {'id': 'https://openalex.org/C47701112', 'wikidata': 'https://www.wikidata.org/wiki/Q735188', 'display_name': 'Protein structure', 'level': 2, 'score': 0.15283975}, {'id': 'https://openalex.org/C32909587', 'wikidata': 'https://www.wikidata.org/wiki/Q11369', 'display_name': 'Molecule', 'level': 2, 'score': 0.095203996}, {'id': 'https://openalex.org/C41008148', 'wikidata': 'https://www.wikidata.org/wiki/Q21198', 'display_name': 'Computer science', 'level': 0, 'score': 0.07106903}, {'id': 'https://openalex.org/C112887158', 'wikidata': 'https://www.wikidata.org/wiki/Q169324', 'display_name': 'Hydrogen bond', 'level': 3, 'score': 0.0}, {'id': 'https://openalex.org/C78458016', 'wikidata': 'https://www.wikidata.org/wiki/Q840400', 'display_name': 'Evolutionary biology', 'level': 1, 'score': 0.0}, {'id': 'https://openalex.org/C191897082', 'wikidata': 'https://www.wikidata.org/wiki/Q11467', 'display_name': 'Metallurgy', 'level': 1, 'score': 0.0}, {'id': 'https://openalex.org/C86803240', 'wikidata': 'https://www.wikidata.org/wiki/Q420', 'display_name': 'Biology', 'level': 0, 'score': 0.0}, {'id': 'https://openalex.org/C111919701', 'wikidata': 'https://www.wikidata.org/wiki/Q9135', 'display_name': 'Operating system', 'level': 1, 'score': 0.0}, {'id': 'https://openalex.org/C71924100', 'wikidata': 'https://www.wikidata.org/wiki/Q11190', 'display_name': 'Medicine', 'level': 0, 'score': 0.0}, {'id': 'https://openalex.org/C55493867', 'wikidata': 'https://www.wikidata.org/wiki/Q7094', 'display_name': 'Biochemistry', 'level': 1, 'score': 0.0}, {'id': 'https://openalex.org/C178790620', 'wikidata': 'https://www.wikidata.org/wiki/Q11351', 'display_name': 'Organic chemistry', 'level': 1, 'score': 0.0}, {'id': 'https://openalex.org/C126838900', 'wikidata': 'https://www.wikidata.org/wiki/Q77604', 'display_name': 'Radiology', 'level': 1, 'score': 0.0}], 'mesh': [{'descriptor_ui': 'D009842', 'descriptor_name': 'Oligopeptides', 'qualifier_ui': 'Q000737', 'qualifier_name': 'chemistry', 'is_major_topic': True}, {'descriptor_ui': 'D019906', 'descriptor_name': 'Nuclear Magnetic Resonance, Biomolecular', 'qualifier_ui': '', 'qualifier_name': None, 'is_major_topic': False}, {'descriptor_ui': 'D011789', 'descriptor_name': 'Quantum Theory', 'qualifier_ui': '', 'qualifier_name': None, 'is_major_topic': False}], 'locations_count': 5, 'locations': [{'is_oa': False, 'landing_page_url': 'https://doi.org/10.1039/c1cp20520j', 'pdf_url': None, 'source': {'id': 'https://openalex.org/S181332294', 'display_name': 'Physical Chemistry Chemical Physics', 'issn_l': '1463-9076', 'issn': ['1463-9076', '1463-9084'], 'is_oa': False, 'is_in_doaj': False, 'is_core': True, 'host_organization': 'https://openalex.org/P4310320556', 'host_organization_name': 'Royal Society of Chemistry', 'host_organization_lineage': ['https://openalex.org/P4310320556'], 'host_organization_lineage_names': ['Royal Society of Chemistry'], 'type': 'journal'}, 'license': None, 'license_id': None, 'version': None, 'is_accepted': False, 'is_published': False}, {'is_oa': True, 'landing_page_url': 'http://hdl.handle.net/10256/15962', 'pdf_url': 'https://dugi-doc.udg.edu/bitstream/10256/15962/1/AM-JCouplingConstants.pdf', 'source': {'id': 'https://openalex.org/S4306401633', 'display_name': 'Universitat de Girona Digital Repository (Universitat de Girona)', 'issn_l': None, 'issn': None, 'is_oa': True, 'is_in_doaj': False, 'is_core': False, 'host_organization': 'https://openalex.org/I251424209', 'host_organization_name': 'University of Girona', 'host_organization_lineage': ['https://openalex.org/I251424209'], 'host_organization_lineage_names': ['University of Girona'], 'type': 'repository'}, 'license': 'other-oa', 'license_id': 'https://openalex.org/licenses/other-oa', 'version': 'acceptedVersion', 'is_accepted': True, 'is_published': False}, {'is_oa': True, 'landing_page_url': 'https://europepmc.org/articles/pmc3538093', 'pdf_url': 'https://europepmc.org/articles/pmc3538093?pdf=render', 'source': {'id': 'https://openalex.org/S4306400806', 'display_name': 'Europe PMC (PubMed Central)', 'issn_l': None, 'issn': None, 'is_oa': True, 'is_in_doaj': False, 'is_core': False, 'host_organization': 'https://openalex.org/I1303153112', 'host_organization_name': 'European Bioinformatics Institute', 'host_organization_lineage': ['https://openalex.org/I1303153112'], 'host_organization_lineage_names': ['European Bioinformatics Institute'], 'type': 'repository'}, 'license': None, 'license_id': None, 'version': 'acceptedVersion', 'is_accepted': True, 'is_published': False}, {'is_oa': True, 'landing_page_url': 'https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3538093', 'pdf_url': None, 'source': {'id': 'https://openalex.org/S2764455111', 'display_name': 'PubMed Central', 'issn_l': None, 'issn': None, 'is_oa': True, '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': ['National Institutes of Health'], 'type': 'repository'}, 'license': None, 'license_id': None, 'version': 'acceptedVersion', 'is_accepted': True, 'is_published': False}, {'is_oa': False, 'landing_page_url': 'https://pubmed.ncbi.nlm.nih.gov/21897927', 'pdf_url': None, 'source': {'id': 'https://openalex.org/S4306525036', 'display_name': 'PubMed', 'issn_l': None, 'issn': None, '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': ['National Institutes of Health'], 'type': 'repository'}, 'license': None, 'license_id': None, 'version': None, 'is_accepted': False, 'is_published': False}], 'best_oa_location': {'is_oa': True, 'landing_page_url': 'http://hdl.handle.net/10256/15962', 'pdf_url': 'https://dugi-doc.udg.edu/bitstream/10256/15962/1/AM-JCouplingConstants.pdf', 'source': {'id': 'https://openalex.org/S4306401633', 'display_name': 'Universitat de Girona Digital Repository (Universitat de Girona)', 'issn_l': None, 'issn': None, 'is_oa': True, 'is_in_doaj': False, 'is_core': False, 'host_organization': 'https://openalex.org/I251424209', 'host_organization_name': 'University of Girona', 'host_organization_lineage': ['https://openalex.org/I251424209'], 'host_organization_lineage_names': ['University of Girona'], 'type': 'repository'}, 'license': 'other-oa', 'license_id': 'https://openalex.org/licenses/other-oa', 'version': 'acceptedVersion', 'is_accepted': True, 'is_published': False}, 'sustainable_development_goals': [], 'grants': [], 'datasets': [], 'versions': [], 'referenced_works_count': 33, 'referenced_works': ['https://openalex.org/W1534704929', 'https://openalex.org/W1972867896', 'https://openalex.org/W1973117210', 'https://openalex.org/W1980148360', 'https://openalex.org/W1981171635', 'https://openalex.org/W1990719397', 'https://openalex.org/W1996564386', 'https://openalex.org/W1998661006', 'https://openalex.org/W1999527224', 'https://openalex.org/W2004017301', 'https://openalex.org/W2010984551', 'https://openalex.org/W2023271753', 'https://openalex.org/W2024195502', 'https://openalex.org/W2027192671', 'https://openalex.org/W2043970624', 'https://openalex.org/W2047493638', 'https://openalex.org/W2049309503', 'https://openalex.org/W2055936480', 'https://openalex.org/W2058347203', 'https://openalex.org/W2074531056', 'https://openalex.org/W2075448402', 'https://openalex.org/W2083347277', 'https://openalex.org/W2087252627', 'https://openalex.org/W2088183937', 'https://openalex.org/W2097723485', 'https://openalex.org/W2113270377', 'https://openalex.org/W2115588271', 'https://openalex.org/W2136240587', 'https://openalex.org/W2143981217', 'https://openalex.org/W2165615693', 'https://openalex.org/W2167930969', 'https://openalex.org/W2334211226', 'https://openalex.org/W2398841253'], 'related_works': ['https://openalex.org/W5642939', 'https://openalex.org/W4317935117', 'https://openalex.org/W4295897800', 'https://openalex.org/W2222296774', 'https://openalex.org/W2169379013', 'https://openalex.org/W2164993354', 'https://openalex.org/W2111979569', 'https://openalex.org/W2047962024', 'https://openalex.org/W2000232506', 'https://openalex.org/W1600511639'], 'abstract_inverted_index': {'We': [0], 'present': [1], '13': [2], '(3)J,': [3], 'seven': [4], '(2)J': [5], 'and': [6, 23, 69, 84, 114], 'four': [7], '(1)J': [8], 'coupling': [9, 59], 'constants': [10], '(24': [11], 'in': [12, 120], 'all)': [13], 'calculated': [14, 99], 'using': [15], 'B3LYP/D95**': [16], 'as': [17, 134], 'a': [18, 61, 137], 'function': [19], 'of': [20, 28, 42, 44, 82, 97, 109, 112, 129, 136, 143], 'the': [21, 29, 35, 40, 77, 107, 110, 126, 131], 'φ': [22, 68, 83], 'ψ': [24, 70, 85], 'Ramachandran': [25, 37], 'dihedral': [26, 54, 139], 'angles': [27, 71], 'acetyl(Ala)(3)NH(2)': [30], 'capped': [31], 'trialanine': [32], 'peptide': [33, 113], 'over': [34, 122], 'entire': [36], 'space.': [38], 'With': [39], 'exception': [41], 'three': [43], 'these': [45, 98], 'J': [46, 58, 100, 132], 'couplings,': [47], 'all': [48], 'show': [49], 'significant': [50], 'dependence': [51], 'upon': [52], 'both': [53], 'angles.': [55], 'For': [56], 'each': [57], 'considered,': [60], 'two': [62], 'dimensional': [63], 'grid': [64], 'with': [65], 'respect': [66], 'to': [67, 75, 92], 'can': [72], 'be': [73, 93], 'used': [74], 'interpolate': [76], 'values': [78], 'for': [79, 105], 'any': [80], 'pair': [81], 'values.': [86], 'Such': [87], 'simple': [88], 'interpolation': [89], 'is': [90], 'shown': [91], 'very': [94], 'accurate.': [95], 'Most': [96], 'couplings': [101, 133], 'should': [102], 'prove': [103], 'useful': [104], 'improving': [106], 'accuracy': [108], 'determination': [111], 'protein': [115], 'structures': [116], 'from': [117], 'NMR': [118], 'measurements': [119], 'solution': [121], 'that': [123], 'provided': [124], 'by': [125, 141], 'common': [127], 'procedure': [128], 'treating': [130], 'functions': [135], 'single': [138], 'angle': [140], 'means': [142], 'Karplus-type': [144], 'fittings.': [145]}, 'cited_by_api_url': 'https://api.openalex.org/works?filter=cites:W2000232506', 'counts_by_year': [{'year': 2023, 'cited_by_count': 1}, {'year': 2022, 'cited_by_count': 2}, {'year': 2021, 'cited_by_count': 1}, {'year': 2019, 'cited_by_count': 2}, {'year': 2016, 'cited_by_count': 1}, {'year': 2015, 'cited_by_count': 1}, {'year': 2014, 'cited_by_count': 1}], 'updated_date': '2024-12-17T14:30:36.008459', 'created_date': '2016-06-24'}