Publication Information

{'id': 'https://openalex.org/W2051381895', 'doi': 'https://doi.org/10.1021/ja9621760', 'title': 'Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids', 'display_name': 'Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids', 'publication_year': 1996, 'publication_date': '1996-11-13', 'ids': {'openalex': 'https://openalex.org/W2051381895', 'doi': 'https://doi.org/10.1021/ja9621760', 'mag': '2051381895'}, 'language': 'en', 'primary_location': {'is_oa': False, 'landing_page_url': 'https://doi.org/10.1021/ja9621760', 'pdf_url': None, 'source': {'id': 'https://openalex.org/S111155417', 'display_name': 'Journal of the American Chemical Society', 'issn_l': '0002-7863', 'issn': ['0002-7863', '1520-5126', '1943-2984'], 'is_oa': False, 'is_in_doaj': False, 'is_core': True, 'host_organization': 'https://openalex.org/P4310320006', 'host_organization_name': 'American Chemical Society', 'host_organization_lineage': ['https://openalex.org/P4310320006'], 'host_organization_lineage_names': ['American Chemical Society'], 'type': 'journal'}, 'license': None, 'license_id': None, 'version': None, 'is_accepted': False, 'is_published': False}, 'type': 'article', 'type_crossref': 'journal-article', 'indexed_in': ['crossref'], 'open_access': {'is_oa': False, 'oa_status': 'closed', 'oa_url': None, 'any_repository_has_fulltext': False}, 'authorships': [{'author_position': 'first', 'author': {'id': 'https://openalex.org/A5053850265', 'display_name': 'William L. Jorgensen', 'orcid': 'https://orcid.org/0000-0002-3993-9520'}, 'institutions': [{'id': 'https://openalex.org/I32971472', 'display_name': 'Yale University', 'ror': 'https://ror.org/03v76x132', 'country_code': 'US', 'type': 'education', 'lineage': ['https://openalex.org/I32971472']}], 'countries': ['US'], 'is_corresponding': False, 'raw_author_name': 'William L. Jorgensen', 'raw_affiliation_strings': ['Contribution from the Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107'], 'affiliations': [{'raw_affiliation_string': 'Contribution from the Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107', 'institution_ids': ['https://openalex.org/I32971472']}]}, {'author_position': 'middle', 'author': {'id': 'https://openalex.org/A5028719276', 'display_name': 'David S. Maxwell', 'orcid': 'https://orcid.org/0000-0001-5926-8501'}, 'institutions': [{'id': 'https://openalex.org/I32971472', 'display_name': 'Yale University', 'ror': 'https://ror.org/03v76x132', 'country_code': 'US', 'type': 'education', 'lineage': ['https://openalex.org/I32971472']}], 'countries': ['US'], 'is_corresponding': False, 'raw_author_name': 'David S. Maxwell', 'raw_affiliation_strings': ['Contribution from the Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107'], 'affiliations': [{'raw_affiliation_string': 'Contribution from the Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107', 'institution_ids': ['https://openalex.org/I32971472']}]}, {'author_position': 'last', 'author': {'id': 'https://openalex.org/A5080825811', 'display_name': 'Julian Tirado‐Rives', 'orcid': 'https://orcid.org/0000-0001-7330-189X'}, 'institutions': [{'id': 'https://openalex.org/I32971472', 'display_name': 'Yale University', 'ror': 'https://ror.org/03v76x132', 'country_code': 'US', 'type': 'education', 'lineage': ['https://openalex.org/I32971472']}], 'countries': ['US'], 'is_corresponding': False, 'raw_author_name': 'Julian Tirado-Rives', 'raw_affiliation_strings': ['Contribution from the Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107'], 'affiliations': [{'raw_affiliation_string': 'Contribution from the Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107', 'institution_ids': ['https://openalex.org/I32971472']}]}], 'institution_assertions': [], 'countries_distinct_count': 1, 'institutions_distinct_count': 1, 'corresponding_author_ids': [], 'corresponding_institution_ids': [], 'apc_list': None, 'apc_paid': None, 'fwci': 19.515, 'has_fulltext': False, 'cited_by_count': 13523, 'citation_normalized_percentile': {'value': 0.985024, 'is_in_top_1_percent': False, 'is_in_top_10_percent': True}, 'cited_by_percentile_year': {'min': 99, 'max': 100}, 'biblio': {'volume': '118', 'issue': '45', 'first_page': '11225', 'last_page': '11236'}, 'is_retracted': False, 'is_paratext': False, 'primary_topic': {'id': 'https://openalex.org/T10002', 'display_name': 'Advanced Chemical Physics Studies', 'score': 0.999, 'subfield': {'id': 'https://openalex.org/subfields/3107', 'display_name': 'Atomic and Molecular Physics, and Optics'}, 'field': {'id': 'https://openalex.org/fields/31', 'display_name': 'Physics and Astronomy'}, 'domain': {'id': 'https://openalex.org/domains/3', 'display_name': 'Physical Sciences'}}, 'topics': [{'id': 'https://openalex.org/T10002', 'display_name': 'Advanced Chemical Physics Studies', 'score': 0.999, 'subfield': {'id': 'https://openalex.org/subfields/3107', 'display_name': 'Atomic and Molecular Physics, and Optics'}, 'field': {'id': 'https://openalex.org/fields/31', 'display_name': 'Physics and Astronomy'}, 'domain': {'id': 'https://openalex.org/domains/3', 'display_name': 'Physical Sciences'}}, {'id': 'https://openalex.org/T11177', 'display_name': 'Spectroscopy and Quantum Chemical Studies', 'score': 0.9968, 'subfield': {'id': 'https://openalex.org/subfields/3107', 'display_name': 'Atomic and Molecular Physics, and Optics'}, 'field': {'id': 'https://openalex.org/fields/31', 'display_name': 'Physics and Astronomy'}, 'domain': {'id': 'https://openalex.org/domains/3', 'display_name': 'Physical Sciences'}}, {'id': 'https://openalex.org/T12852', 'display_name': 'Chemical Thermodynamics and Molecular Structure', 'score': 0.9967, 'subfield': {'id': 'https://openalex.org/subfields/1605', 'display_name': 'Organic Chemistry'}, '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/force-field', 'display_name': 'Force Field', 'score': 0.7774962}, {'id': 'https://openalex.org/keywords/opls', 'display_name': 'OPLS', 'score': 0.68865144}], 'concepts': [{'id': 'https://openalex.org/C185592680', 'wikidata': 'https://www.wikidata.org/wiki/Q2329', 'display_name': 'Chemistry', 'level': 0, 'score': 0.89614636}, {'id': 'https://openalex.org/C10803110', 'wikidata': 'https://www.wikidata.org/wiki/Q1341441', 'display_name': 'Force field (fiction)', 'level': 2, 'score': 0.7774962}, {'id': 'https://openalex.org/C38660458', 'wikidata': 'https://www.wikidata.org/wiki/Q7072834', 'display_name': 'OPLS', 'level': 4, 'score': 0.68865144}, {'id': 'https://openalex.org/C2781442258', 'wikidata': 'https://www.wikidata.org/wiki/Q46310', 'display_name': 'Ab initio', 'level': 2, 'score': 0.59067476}, {'id': 'https://openalex.org/C32909587', 'wikidata': 'https://www.wikidata.org/wiki/Q11369', 'display_name': 'Molecule', 'level': 2, 'score': 0.55663425}, {'id': 'https://openalex.org/C19499675', 'wikidata': 'https://www.wikidata.org/wiki/Q232207', 'display_name': 'Monte Carlo method', 'level': 2, 'score': 0.53821415}, {'id': 'https://openalex.org/C147597530', 'wikidata': 'https://www.wikidata.org/wiki/Q369472', 'display_name': 'Computational chemistry', 'level': 1, 'score': 0.5187681}, {'id': 'https://openalex.org/C166950319', 'wikidata': 'https://www.wikidata.org/wiki/Q245031', 'display_name': 'Intermolecular force', 'level': 3, 'score': 0.4866894}, {'id': 'https://openalex.org/C60778519', 'wikidata': 'https://www.wikidata.org/wiki/Q483538', 'display_name': 'Enthalpy of vaporization', 'level': 3, 'score': 0.4844918}, {'id': 'https://openalex.org/C97355855', 'wikidata': 'https://www.wikidata.org/wiki/Q11473', 'display_name': 'Thermodynamics', 'level': 1, 'score': 0.42790955}, {'id': 'https://openalex.org/C59593255', 'wikidata': 'https://www.wikidata.org/wiki/Q901663', 'display_name': 'Molecular dynamics', 'level': 2, 'score': 0.36064583}, {'id': 'https://openalex.org/C147789679', 'wikidata': 'https://www.wikidata.org/wiki/Q11372', 'display_name': 'Physical chemistry', 'level': 1, 'score': 0.348097}, {'id': 'https://openalex.org/C3288061', 'wikidata': 'https://www.wikidata.org/wiki/Q161064', 'display_name': 'Enthalpy', 'level': 2, 'score': 0.30858833}, {'id': 'https://openalex.org/C178790620', 'wikidata': 'https://www.wikidata.org/wiki/Q11351', 'display_name': 'Organic chemistry', 'level': 1, 'score': 0.15268117}, {'id': 'https://openalex.org/C121332964', 'wikidata': 'https://www.wikidata.org/wiki/Q413', 'display_name': 'Physics', 'level': 0, 'score': 0.0}, {'id': 'https://openalex.org/C119049451', 'wikidata': 'https://www.wikidata.org/wiki/Q3318070', 'display_name': 'Water model', 'level': 3, 'score': 0.0}, {'id': 'https://openalex.org/C154945302', 'wikidata': 'https://www.wikidata.org/wiki/Q11660', 'display_name': 'Artificial intelligence', 'level': 1, 'score': 0.0}, {'id': 'https://openalex.org/C41008148', 'wikidata': 'https://www.wikidata.org/wiki/Q21198', 'display_name': 'Computer science', 'level': 0, 'score': 0.0}, {'id': 'https://openalex.org/C105795698', 'wikidata': 'https://www.wikidata.org/wiki/Q12483', 'display_name': 'Statistics', 'level': 1, 'score': 0.0}, {'id': 'https://openalex.org/C33923547', 'wikidata': 'https://www.wikidata.org/wiki/Q395', 'display_name': 'Mathematics', 'level': 0, 'score': 0.0}], 'mesh': [], 'locations_count': 1, 'locations': [{'is_oa': False, 'landing_page_url': 'https://doi.org/10.1021/ja9621760', 'pdf_url': None, 'source': {'id': 'https://openalex.org/S111155417', 'display_name': 'Journal of the American Chemical Society', 'issn_l': '0002-7863', 'issn': ['0002-7863', '1520-5126', '1943-2984'], 'is_oa': False, 'is_in_doaj': False, 'is_core': True, 'host_organization': 'https://openalex.org/P4310320006', 'host_organization_name': 'American Chemical Society', 'host_organization_lineage': ['https://openalex.org/P4310320006'], 'host_organization_lineage_names': ['American Chemical Society'], 'type': 'journal'}, 'license': None, 'license_id': None, 'version': None, 'is_accepted': False, 'is_published': False}], 'best_oa_location': None, 'sustainable_development_goals': [{'score': 0.8, 'id': 'https://metadata.un.org/sdg/7', 'display_name': 'Affordable and clean energy'}], 'grants': [], 'datasets': [], 'versions': [], 'referenced_works_count': 47, 'referenced_works': ['https://openalex.org/W1968077904', 'https://openalex.org/W1972858720', 'https://openalex.org/W1973653897', 'https://openalex.org/W1976302622', 'https://openalex.org/W1976499671', 'https://openalex.org/W1979046104', 'https://openalex.org/W1980705414', 'https://openalex.org/W1982246455', 'https://openalex.org/W1983645761', 'https://openalex.org/W1988067156', 'https://openalex.org/W1991629012', 'https://openalex.org/W1996597627', 'https://openalex.org/W2003685350', 'https://openalex.org/W2023400656', 'https://openalex.org/W2023585673', 'https://openalex.org/W2025786614', 'https://openalex.org/W2031107710', 'https://openalex.org/W2031620055', 'https://openalex.org/W2038780351', 'https://openalex.org/W2041189078', 'https://openalex.org/W2043429268', 'https://openalex.org/W2047241264', 'https://openalex.org/W2048315308', 'https://openalex.org/W2048551336', 'https://openalex.org/W2060130346', 'https://openalex.org/W2061307836', 'https://openalex.org/W2061867750', 'https://openalex.org/W2063187261', 'https://openalex.org/W2066787645', 'https://openalex.org/W2074823576', 'https://openalex.org/W2085822586', 'https://openalex.org/W2089434536', 'https://openalex.org/W2090697248', 'https://openalex.org/W2122199548', 'https://openalex.org/W2145877029', 'https://openalex.org/W2147421370', 'https://openalex.org/W2155524113', 'https://openalex.org/W2159135005', 'https://openalex.org/W2162166182', 'https://openalex.org/W2313719306', 'https://openalex.org/W2316419716', 'https://openalex.org/W2316713198', 'https://openalex.org/W2324746639', 'https://openalex.org/W2328409492', 'https://openalex.org/W2588651157', 'https://openalex.org/W2950552198', 'https://openalex.org/W29514145'], 'related_works': ['https://openalex.org/W4232103700', 'https://openalex.org/W3213031005', 'https://openalex.org/W3087365829', 'https://openalex.org/W2917147478', 'https://openalex.org/W2619318203', 'https://openalex.org/W2332365892', 'https://openalex.org/W2087197958', 'https://openalex.org/W2071281986', 'https://openalex.org/W2067298490', 'https://openalex.org/W2009943548'], 'abstract_inverted_index': {'The': [0, 45, 75, 93, 109, 161], 'parametrization': [1], 'and': [2, 13, 21, 31, 73, 125, 144, 159, 169, 180], 'testing': [3], 'of': [4, 77, 88, 157, 172], 'the': [5, 28, 40, 64, 78, 105, 195, 199], 'OPLS': [6], 'all-atom': [7, 42], 'force': [8, 43], 'field': [9], 'for': [10, 18, 67, 85, 96, 128, 155], 'organic': [11, 71, 131], 'molecules': [12, 72], 'peptides': [14], 'are': [15, 99, 153], 'described.': [16], 'Parameters': [17], 'both': [19], 'torsional': [20, 46], 'nonbonded': [22, 110], 'energetics': [23], 'have': [24, 35], 'been': [25, 36], 'derived,': [26], 'while': [27], 'bond': [29], 'stretching': [30], 'angle': [32], 'bending': [33], 'parameters': [34, 47, 111], 'adopted': [37], 'mostly': [38], 'from': [39, 57, 194], 'AMBER': [41], 'field.': [44], 'were': [48, 112], 'determined': [49], 'by': [50, 122], 'fitting': [51], 'to': [52, 102, 198], 'rotational': [53], 'energy': [54], 'profiles': [55], 'obtained': [56], 'ab': [58, 106], 'initio': [59, 107], 'molecular': [60, 97], 'orbital': [61], 'calculations': [62], 'at': [63], 'RHF/6-31G*//RHF/6-31G*': [65], 'level': [66], 'more': [68], 'than': [69, 90], '50': [70], 'ions.': [74], 'quality': [76], 'fits': [79], 'was': [80], 'high': [81], 'with': [82, 116, 150], 'average': [83], 'errors': [84, 147], 'conformational': [86], 'energies': [87, 191], 'less': [89], '0.2': [91], 'kcal/mol.': [92], 'force-field': [94], 'results': [95], 'structures': [98], 'also': [100], 'demonstrated': [101], 'closely': [103], 'match': [104], 'predictions.': [108], 'developed': [113], 'in': [114, 148, 192], 'conjunction': [115], 'Monte': [117, 162], 'Carlo': [118, 163], 'statistical': [119], 'mechanics': [120], 'simulations': [121, 164], 'computing': [123], 'thermodynamic': [124], 'structural': [126], 'properties': [127], '34': [129], 'pure': [130, 200], 'liquids': [132], 'including': [133], 'alkanes,': [134], 'alkenes,': [135], 'alcohols,': [136], 'ethers,': [137], 'acetals,': [138], 'thiols,': [139], 'sulfides,': [140], 'disulfides,': [141], 'aldehydes,': [142], 'ketones,': [143], 'amides.': [145], 'Average': [146], 'comparison': [149], 'experimental': [151], 'data': [152], '2%': [154], 'heats': [156], 'vaporization': [158], 'densities.': [160], 'included': [165], 'sampling': [166], 'all': [167], 'internal': [168, 190], 'intermolecular': [170], 'degrees': [171], 'freedom.': [173], 'It': [174], 'is': [175], 'found': [176], 'that': [177], 'such': [178], 'non-polar': [179], 'monofunctional': [181], 'systems': [182], 'do': [183], 'not': [184], 'show': [185], 'significant': [186], 'condensed-phase': [187], 'effects': [188], 'on': [189], 'going': [193], 'gas': [196], 'phase': [197], 'liquids.': [201]}, 'cited_by_api_url': 'https://api.openalex.org/works?filter=cites:W2051381895', 'counts_by_year': [{'year': 2024, 'cited_by_count': 951}, {'year': 2023, 'cited_by_count': 1113}, {'year': 2022, 'cited_by_count': 1012}, {'year': 2021, 'cited_by_count': 1005}, {'year': 2020, 'cited_by_count': 941}, {'year': 2019, 'cited_by_count': 861}, {'year': 2018, 'cited_by_count': 816}, {'year': 2017, 'cited_by_count': 747}, {'year': 2016, 'cited_by_count': 725}, {'year': 2015, 'cited_by_count': 710}, {'year': 2014, 'cited_by_count': 590}, {'year': 2013, 'cited_by_count': 593}, {'year': 2012, 'cited_by_count': 564}], 'updated_date': '2024-12-19T01:47:26.494808', 'created_date': '2016-06-24'}