Get quick answers to your questions about the article from our AI researcher chatbot
{'id': 'https://openalex.org/W2025540327', 'doi': 'https://doi.org/10.1002/(sici)1099-1395(199707)10:7<563::aid-poc912>3.0.co;2-0', 'title': 'Free energies of solvation in chloroform and water from a linear response approach', 'display_name': 'Free energies of solvation in chloroform and water from a linear response approach', 'publication_year': 1997, 'publication_date': '1997-07-01', 'ids': {'openalex': 'https://openalex.org/W2025540327', 'doi': 'https://doi.org/10.1002/(sici)1099-1395(199707)10:7<563::aid-poc912>3.0.co;2-0', 'mag': '2025540327'}, 'language': 'en', 'primary_location': {'is_oa': False, 'landing_page_url': 'https://doi.org/10.1002/(sici)1099-1395(199707)10:7<563::aid-poc912>3.0.co;2-0', 'pdf_url': None, 'source': {'id': 'https://openalex.org/S157344032', 'display_name': 'Journal of Physical Organic Chemistry', 'issn_l': '0894-3230', 'issn': ['0894-3230', '1099-1395'], 'is_oa': False, 'is_in_doaj': False, 'is_core': True, 'host_organization': 'https://openalex.org/P4310320595', 'host_organization_name': 'Wiley', 'host_organization_lineage': ['https://openalex.org/P4310320595'], 'host_organization_lineage_names': ['Wiley'], '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/A5000393674', 'display_name': 'Nora A. McDonald', 'orcid': None}, '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': 'Nora A. McDonald', 'raw_affiliation_strings': ['Department of Chemistry , Yale University , New Haven , Connecticut 06520-8107 , USA.'], 'affiliations': [{'raw_affiliation_string': 'Department of Chemistry , Yale University , New Haven , Connecticut 06520-8107 , USA.', 'institution_ids': ['https://openalex.org/I32971472']}]}, {'author_position': 'middle', 'author': {'id': 'https://openalex.org/A5074146124', 'display_name': 'Heather A. Carlson', 'orcid': 'https://orcid.org/0000-0002-7495-1699'}, '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': 'Heather A. Carlson', 'raw_affiliation_strings': ['Department of Chemistry , Yale University , New Haven , Connecticut 06520-8107 , USA.'], 'affiliations': [{'raw_affiliation_string': 'Department of Chemistry , Yale University , New Haven , Connecticut 06520-8107 , USA.', 'institution_ids': ['https://openalex.org/I32971472']}]}, {'author_position': 'last', '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': ['Department of Chemistry , Yale University , New Haven , Connecticut 06520-8107 , USA.'], 'affiliations': [{'raw_affiliation_string': 'Department of Chemistry , Yale University , New Haven , Connecticut 06520-8107 , USA.', 'institution_ids': ['https://openalex.org/I32971472']}]}], 'countries_distinct_count': 1, 'institutions_distinct_count': 1, 'corresponding_author_ids': [], 'corresponding_institution_ids': [], 'apc_list': {'value': 3660, 'currency': 'USD', 'value_usd': 3660, 'provenance': 'doaj'}, 'apc_paid': None, 'fwci': 3.057, 'has_fulltext': True, 'fulltext_origin': 'ngrams', 'cited_by_count': 95, 'citation_normalized_percentile': {'value': 0.959848, 'is_in_top_1_percent': False, 'is_in_top_10_percent': True}, 'cited_by_percentile_year': {'min': 95, 'max': 96}, 'biblio': {'volume': '10', 'issue': '7', 'first_page': '563', 'last_page': '576'}, 'is_retracted': False, 'is_paratext': False, 'primary_topic': {'id': 'https://openalex.org/T11177', 'display_name': 'Quantum Coherence in Photosynthesis and Aqueous Systems', 'score': 0.9981, '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/T11177', 'display_name': 'Quantum Coherence in Photosynthesis and Aqueous Systems', 'score': 0.9981, '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/T13539', 'display_name': 'Applications of Calorimetry in Scientific Research', 'score': 0.9969, 'subfield': {'id': 'https://openalex.org/subfields/1606', 'display_name': 'Physical and Theoretical Chemistry'}, 'field': {'id': 'https://openalex.org/fields/16', 'display_name': 'Chemistry'}, 'domain': {'id': 'https://openalex.org/domains/3', 'display_name': 'Physical Sciences'}}, {'id': 'https://openalex.org/T10044', 'display_name': 'Protein Structure Prediction and Analysis', 'score': 0.9945, '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/metabolic-studies', 'display_name': 'Metabolic Studies', 'score': 0.48815}], 'concepts': [{'id': 'https://openalex.org/C185592680', 'wikidata': 'https://www.wikidata.org/wiki/Q2329', 'display_name': 'Chemistry', 'level': 0, 'score': 0.95988905}, {'id': 'https://openalex.org/C148093993', 'wikidata': 'https://www.wikidata.org/wiki/Q739398', 'display_name': 'Solvation', 'level': 3, 'score': 0.90155274}, {'id': 'https://openalex.org/C2781144210', 'wikidata': 'https://www.wikidata.org/wiki/Q172275', 'display_name': 'Chloroform', 'level': 2, 'score': 0.8375529}, {'id': 'https://openalex.org/C147597530', 'wikidata': 'https://www.wikidata.org/wiki/Q369472', 'display_name': 'Computational chemistry', 'level': 1, 'score': 0.51781875}, {'id': 'https://openalex.org/C178790620', 'wikidata': 'https://www.wikidata.org/wiki/Q11351', 'display_name': 'Organic chemistry', 'level': 1, 'score': 0.23951659}, {'id': 'https://openalex.org/C2780471494', 'wikidata': 'https://www.wikidata.org/wiki/Q146505', 'display_name': 'Solvent', 'level': 2, 'score': 0.10052684}], 'mesh': [], 'locations_count': 1, 'locations': [{'is_oa': False, 'landing_page_url': 'https://doi.org/10.1002/(sici)1099-1395(199707)10:7<563::aid-poc912>3.0.co;2-0', 'pdf_url': None, 'source': {'id': 'https://openalex.org/S157344032', 'display_name': 'Journal of Physical Organic Chemistry', 'issn_l': '0894-3230', 'issn': ['0894-3230', '1099-1395'], 'is_oa': False, 'is_in_doaj': False, 'is_core': True, 'host_organization': 'https://openalex.org/P4310320595', 'host_organization_name': 'Wiley', 'host_organization_lineage': ['https://openalex.org/P4310320595'], 'host_organization_lineage_names': ['Wiley'], 'type': 'journal'}, 'license': None, 'license_id': None, 'version': None, 'is_accepted': False, 'is_published': False}], 'best_oa_location': None, 'sustainable_development_goals': [{'id': 'https://metadata.un.org/sdg/7', 'score': 0.61, 'display_name': 'Affordable and clean energy'}], 'grants': [], 'datasets': [], 'versions': [], 'referenced_works_count': 40, 'referenced_works': ['https://openalex.org/W1501372585', 'https://openalex.org/W1538457056', 'https://openalex.org/W1573009101', 'https://openalex.org/W1964738974', 'https://openalex.org/W1968484323', 'https://openalex.org/W1976499671', 'https://openalex.org/W1980705414', 'https://openalex.org/W1990970962', 'https://openalex.org/W1992378478', 'https://openalex.org/W2000911325', 'https://openalex.org/W2009404214', 'https://openalex.org/W2023150232', 'https://openalex.org/W2027978582', 'https://openalex.org/W2030795020', 'https://openalex.org/W2033976299', 'https://openalex.org/W2034138408', 'https://openalex.org/W2034757624', 'https://openalex.org/W2041638743', 'https://openalex.org/W2042452143', 'https://openalex.org/W2043429268', 'https://openalex.org/W2047597567', 'https://openalex.org/W2047730466', 'https://openalex.org/W2050023963', 'https://openalex.org/W2051381895', 'https://openalex.org/W2053759741', 'https://openalex.org/W2058777775', 'https://openalex.org/W2062849896', 'https://openalex.org/W2062915541', 'https://openalex.org/W2066787645', 'https://openalex.org/W2079760832', 'https://openalex.org/W2085084641', 'https://openalex.org/W2092956715', 'https://openalex.org/W2122199548', 'https://openalex.org/W2130102655', 'https://openalex.org/W2153496633', 'https://openalex.org/W2162559665', 'https://openalex.org/W2604060680', 'https://openalex.org/W2950552198', 'https://openalex.org/W4240638100', 'https://openalex.org/W4246040472'], 'related_works': ['https://openalex.org/W657579294', 'https://openalex.org/W4387497383', 'https://openalex.org/W2948807893', 'https://openalex.org/W2778153218', 'https://openalex.org/W2748952813', 'https://openalex.org/W2527526854', 'https://openalex.org/W2078814861', 'https://openalex.org/W1986764834', 'https://openalex.org/W1976181487', 'https://openalex.org/W1531601525'], 'abstract_inverted_index': {'Journal': [0], 'of': [1, 14, 32, 53, 76, 85, 107, 128, 151, 160, 208, 218, 231, 242, 270, 288, 308, 323, 349, 373, 383, 397, 402, 433, 441, 451, 457, 462, 465, 468, 483, 510, 528, 551, 574, 598, 621, 663, 684, 702, 726, 743, 760, 778, 795, 810, 828, 847, 946, 982, 1003, 1047, 1064, 1090, 1108, 1133, 1163, 1206, 1229, 1250, 1278, 1295, 1312, 1332, 1379, 1400, 1431, 1454], 'Physical': [2], 'Organic': [3], 'ChemistryVolume': [4], '10,': [5, 1185], 'Issue': [6], '7': [7, 666], 'p.': [8], '563-576': [9, 1462], 'Research': [10], 'Article': [11], 'Free': [12], 'energies': [13, 269, 322, 348, 396, 450, 467], 'solvation': [15, 271, 350, 398, 469], 'in': [16, 272, 344, 443, 470, 960], 'chloroform': [17, 273, 473], 'and': [18, 206, 210, 222, 229, 248, 290, 370, 377, 388, 393, 472, 499, 538, 562, 586, 609, 650, 672, 691, 714, 732, 749, 768, 783, 800, 817, 835, 908, 934, 952, 962, 991, 1013, 1034, 1079, 1097, 1121, 1149, 1173, 1194, 1218, 1238, 1272, 1303, 1319, 1367, 1388, 1420, 1441], 'water': [19, 445, 471], 'from': [20, 301, 426], 'a': [21, 239, 254, 356, 515, 556], 'linear': [22, 357], 'response': [23, 358], 'approach†': [24], 'Nora': [25, 28, 100, 103], 'A.': [26, 29, 47, 50, 101, 104, 122, 125, 519, 536, 579, 652, 674, 688, 689, 709, 730, 750, 833, 876, 910, 953, 1011, 1151, 1174, 1175, 1286, 1287, 1298, 1299, 1335, 1390, 1410], 'McDonald,': [27, 102], 'McDonald': [30, 105], 'Department': [31, 52, 75, 106, 127, 150], 'Chemistry,': [33, 54, 77, 86, 108, 129, 152, 161], 'Yale': [34, 55, 78, 87, 109, 130, 153, 162, 1260], 'University,': [35, 56, 79, 88, 110, 131, 154, 163, 1261], 'New': [36, 57, 80, 89, 111, 132, 155, 164, 965, 1262], 'Haven,': [37, 58, 81, 90, 112, 133, 156, 165, 1263], 'Connecticut': [38, 59, 82, 91, 113, 134, 157, 166], '06520-8107,': [39, 60, 83, 92, 114, 135, 158, 167], 'USASearch': [40, 61, 115, 136], 'for': [41, 62, 94, 116, 137, 169, 274, 296, 413, 438, 957], 'more': [42, 63, 95, 117, 138, 170], 'papers': [43, 64, 96, 118, 139, 171], 'by': [44, 65, 97, 119, 140, 172, 283], 'this': [45, 66, 98, 120, 141, 173, 243, 439], 'authorHeather': [46, 121], 'Carlson,': [48, 123, 580], 'Heather': [49, 124], 'Carlson': [51, 126, 834], 'authorWilliam': [67, 142], 'L.': [68, 73, 143, 148, 497, 560, 588, 611, 819, 837, 884, 894, 924, 936, 972, 986, 993, 1144, 1192, 1210, 1233, 1255], 'Jorgensen,': [69, 144, 589, 612, 838, 925, 973, 987, 1211, 1234, 1256], 'Corresponding': [70, 145], 'Author': [71, 146], 'William': [72, 147], 'Jorgensen': [74, 149, 498, 561, 1193], 'USADepartment': [84, 159], 'USA===Search': [93, 168], 'author': [99, 174], 'First': [175], 'published:': [176], '04': [177], 'December': [178], '1998': [179], 'https://doi.org/10.1002/(SICI)1099-1395(199707)10:7<563::AID-POC912>3.0.CO;2-0Citations:': [180], '78': [181], '†': [182], 'Dedicated': [183], 'to': [184, 192, 214, 237, 265, 303, 328, 333, 364, 378, 420, 428, 446], 'Professor': [185], 'Frank': [186], 'Bordwell': [187], 'AboutPDF': [188], 'ToolsRequest': [189], 'permissionExport': [190], 'citationAdd': [191], 'favoritesTrack': [193], 'citation': [194], 'ShareShare': [195], 'Give': [196], 'accessShare': [197, 200], 'full': [198], 'text': [199], 'full-text': [201, 216, 240], 'accessPlease': [202], 'review': [203], 'our': [204], 'Terms': [205, 228], 'Conditions': [207, 230], 'Use': [209], 'check': [211], 'box': [212], 'below': [213, 236], 'share': [215, 238], 'version': [217, 241], 'article.I': [219], 'have': [220], 'read': [221], 'accept': [223], 'the': [224, 234, 297, 304, 334, 345, 365, 374, 379, 384, 391, 421, 434, 447, 463], 'Wiley': [225, 490], 'Online': [226], 'Library': [227], 'UseShareable': [232], 'LinkUse': [233], 'link': [235], 'article': [244], 'with': [245, 399, 479], 'your': [246], 'friends': [247], 'colleagues.': [249], 'Learn': [250], 'more.Copy': [251], 'URL': [252], 'Share': [253], 'linkShare': [255], 'onEmailFacebookTwitterLinkedInRedditWechat': [256], 'Abstract': [257], 'Monte': [258, 435], 'Carlo': [259, 436], 'statistical': [260], 'mechanics': [261], 'simulations': [262], 'were': [263, 281, 299, 326], 'used': [264], 'compute': [266], 'absolute': [267, 329], 'free': [268, 314, 321, 347, 395, 449, 466], '16': [275, 427, 922], 'organic': [276], 'molecules.': [277, 430], 'The': [278, 293, 341, 431], 'intermolecular': [279], 'interactions': [280], 'described': [282], 'classical': [284], 'potential': [285, 306], 'functions': [286], 'consisting': [287], 'Coulomb': [289], 'Lennard–Jones': [291, 366], 'interactions.': [292], 'partial': [294], 'charges': [295], 'solutes': [298], 'derived': [300], 'fitting': [302], 'electrostatic': [305], 'surfaces': [307], 'ab': [309], 'initio': [310], '6–31G*': [311], 'wavefunctions.': [312], 'First,': [313], 'energy': [315, 376], 'perturbation': [316], '(FEP)': [317], 'calculations': [318], 'yielded': [319, 453], 'relative': [320], 'solvation.': [324], 'These': [325], 'converted': [327], 'quantities': [330], 'through': [331], 'perturbations': [332], 'reference': [335], 'molecule,': [336], 'methane,': [337], 'which': [338, 360, 415], 'was': [339, 386, 424], 'annihilated.': [340], 'average': [342, 400, 455, 481], 'error': [343, 456, 482], 'FEP-computed': [346], 'is': [351], '0·8': [352, 458], 'kcal': [353, 405, 459], 'mol−1.': [354, 406, 460], 'Then,': [355], 'equation,': [359, 423], 'contains': [361], 'terms': [362], 'proportional': [363], '(van': [367], 'der': [368], 'Waals)': [369], 'Coulombic': [371], 'components': [372], 'solute–solvent': [375], 'solvent-accessible': [380], 'surface': [381], 'area': [382], 'solute,': [385], 'optimized': [387], 'reproduced': [389], 'both': [390], 'FEP-calculated': [392], 'experimental': [394, 448], 'errors': [401], 'ca': [403], '0·5': [404], 'In': [407], 'addition,': [408], 'an': [409, 454, 480], 'existing': [410], 'solute': [411], 'dataset': [412], 'water,': [414], 'had': [416], 'previously': [417], 'been': [418], 'fitted': [419], 'same': [422], 'expanded': [425], '35': [429], 'fit': [432], 'results': [437], 'set': [440], 'molecules': [442], 'TIP4P': [444], 'hydration': [452], 'Combination': [461], 'predictions': [464], 'yields': [474], 'partition': [475], 'coefficients,': [476], 'log': [477, 485], 'P,': [478], '0·3–0·4': [484], 'unit.': [486], '©': [487], '1997': [488], 'John': [489], '&': [491], 'Sons,': [492], 'Ltd.': [493], 'References': [494], '1': [495, 1186], 'W.': [496, 559, 587, 610, 624, 648, 706, 836, 855, 861, 864, 923, 932, 971, 985, 1008, 1014, 1027, 1141, 1191, 1209, 1232, 1254, 1351, 1386], 'C.': [500, 629, 643, 707, 712, 766, 891, 950, 1010, 1051, 1073, 1095, 1115, 1116, 1118, 1316, 1383, 1407], 'Ravimohan,': [501], 'J.': [502, 535, 563, 590, 613, 647, 654, 676, 694, 717, 764, 781, 787, 801, 839, 852, 866, 883, 888, 897, 900, 902, 904, 905, 909, 926, 928, 938, 988, 995, 1007, 1017, 1028, 1038, 1054, 1069, 1077, 1082, 1099, 1113, 1119, 1125, 1153, 1198, 1219, 1221, 1239, 1241, 1269, 1317, 1323, 1352, 1371, 1385, 1392, 1423, 1444], 'Chem.': [503, 521, 592, 615, 656, 678, 696, 719, 789, 841, 939, 975, 997, 1018, 1020, 1040, 1055, 1084, 1101, 1127, 1155, 1200, 1223, 1243, 1373, 1394, 1425, 1445], 'Phys.': [504, 614, 677, 695, 840, 940, 996, 1083, 1102, 1126, 1154, 1372, 1393, 1424], '83,': [505, 546], '3050': [506], '(1985).': [507], '10.1063/1.449208': [508], 'CASWeb': [509, 527, 573, 597, 620, 662, 683, 701, 725, 846, 945, 981, 1002, 1046, 1063, 1089, 1107, 1132, 1162, 1205, 1228, 1249, 1378, 1399, 1430, 1453], 'Science®Google': [511, 529, 552, 575, 599, 622, 664, 685, 703, 727, 744, 761, 779, 796, 811, 829, 848, 947, 983, 1004, 1048, 1065, 1091, 1109, 1134, 1164, 1207, 1230, 1251, 1296, 1313, 1333, 1380, 1401, 1432, 1455], 'Scholar': [512, 530, 553, 576, 600, 665, 686, 704, 728, 745, 762, 812, 830, 849, 921, 948, 969, 1005, 1025, 1049, 1066, 1092, 1110, 1135, 1165, 1189, 1252, 1267, 1284, 1314, 1334, 1349, 1358, 1381, 1402, 1433, 1456], '2': [513], 'For': [514, 555], 'review,': [516, 557], 'see': [517, 558], 'P.': [518, 533, 627, 651, 859, 906, 1031, 1389], 'Kollman,': [520, 653, 1391], 'Rev.': [522], '93,': [523], '2395': [524], '(1993).': [525, 595, 1203, 1226, 1329], '10.1021/cr00023a004': [526], '3': [531], 'T.': [532, 581, 607, 645, 715, 798, 1195, 1215], 'Lybrand,': [534], 'McCammon': [537], 'G.': [539, 602, 670, 854, 870, 1015, 1123, 1321, 1435], 'Wipff,': [540], 'Proc.': [541], 'Natl.': [542, 1177, 1182], 'Acad.': [543], 'Sci.': [544, 1058, 1448], 'USA': [545], '833': [547], '(1986).': [548, 757, 1309], '10.1073/pnas.83.4.833': [549], 'CASPubMedWeb': [550, 759, 777, 794, 809, 827, 1294, 1311], '4': [554], 'Tirado-Rives,': [564, 1220, 1240], 'Perspect.': [565], 'Drug': [566], 'Discovery': [567], 'Des.': [568, 1326], '3,': [569], '123': [570], '(1995).': [571, 660, 792, 807, 844, 1061, 1265, 1376], '10.1007/BF02174470': [572], '5': [577], 'H.': [578, 673, 832, 872, 1052, 1147], 'B.': [582, 867, 869, 873, 1196, 1216, 1304, 1403, 1413, 1421], 'Nguyen': [583, 1217], 'M.': [584, 605, 636, 640, 785, 814, 851, 857, 860, 863, 875, 935, 989, 992, 1075, 1080, 1093, 1137, 1270, 1301, 1369, 1415, 1442], 'Orozco': [585], 'Comput.': [591, 1057, 1199, 1222, 1447], '14,': [593, 1201, 1224], '1240': [594], '10.1002/jcc.540141013': [596], '6(a)': [601], 'Kaminski,': [603], 'E.': [604, 878, 1035, 1212, 1382], 'Duffy,': [606], 'Matsui': [608], '98,': [616], '13077': [617], '(1994).': [618, 740, 775, 1451], '10.1021/j100100a043': [619], 'Scholar(b)': [623, 780, 984, 1208, 1297], 'D.': [625, 639, 642, 747, 751, 815, 896, 899, 929, 1112, 1122, 1138, 1150, 1168, 1170, 1235, 1320, 1362, 1418], 'Cornell,': [626], 'Cieplak,': [628], 'I.': [630, 632, 1032], 'Bayly,': [631], 'R.': [633, 711, 818, 881, 893, 931, 1036, 1143, 1146, 1167, 1171, 1213, 1273, 1368, 1409, 1412], 'Gould,': [634], 'K.': [635, 668, 692, 886, 1365, 1405], 'Merz,': [637], 'Jr.,': [638], 'Ferguson,': [641], 'Spellmeyer,': [644], 'Fox,': [646, 898], 'Caldwell': [649, 1387], 'Am.': [655, 718, 1039, 1242], 'Soc.': [657, 720, 1041, 1244], '117,': [658], '5179': [659], '10.1021/ja00124a002': [661], 'Y.': [667, 1071, 1360], 'Kang,': [669], 'Némethy': [671], 'Scheraga,': [675], '91,': [679, 697], '4109': [680], '(1987).': [681, 699], '10.1021/j100299a033': [682], '8': [687], 'Rashin': [690], 'Namboodiri,': [693], '6003': [698], '10.1021/j100307a038': [700], '9': [705], 'Still,': [708], 'Tempczyk,': [710], 'Hawley': [713], 'Hendrickson,': [716], '112,': [721], '6127': [722], '(1990).': [723, 1000], '10.1021/ja00172a038': [724], '10': [729], 'Warshel': [731], 'Z.-T.': [733], 'Chu,': [734], 'ACS': [735], 'Symp.': [736], 'Ser.': [737], '568,': [738], '71': [739], '10.1021/bk-1994-0568.ch006': [741], 'Web': [742, 1331], '11': [746], 'Eisenberg': [748], 'McLachlan,': [752], 'Nature': [753], '(London)': [754], '319,': [755], '199': [756], '10.1038/319199a0': [758], '12(a)': [763], 'Åqvist,': [765, 802], 'Medina': [767], 'J.-E.': [769], 'Sammuelsson,': [770], 'Protein': [771, 803, 821], 'Eng.': [772, 804, 822], '7,': [773], '385': [774], '10.1093/protein/7.3.385': [776], 'Åqvist': [782], 'S.': [784, 879, 889, 1236, 1274, 1439], 'Mowbray,': [786], 'Biol.': [788], '270,': [790], '9978': [791], '10.1074/jbc.270.17.9978': [793], 'Scholar(c)': [797, 1231], 'Hansson': [799], '8,': [805, 1158], '1137': [806], '10.1093/protein/8.11.1137': [808], '13': [813], 'Paulsen': [816], 'Ornstein,': [820], '9,': [823], '567': [824], '(1996).': [825, 1087, 1105, 1247, 1397, 1428], '10.1093/protein/9.7.567': [826], '14': [831], '99,': [842, 1374], '10667': [843], '10.1021/j100026a034': [845], '15': [850], 'Frisch,': [853], 'Trucks,': [856], 'Head-Gordon,': [858], 'Gill,': [862], 'Wong,': [865], 'Foresman,': [868], 'Johnson,': [871], 'Schlegel,': [874], 'Robb,': [877], 'Replogle,': [880], 'Gomperts,': [882], 'Andres,': [885], 'Raghavachari,': [887], 'Binkley,': [890], 'Gonzalez,': [892], 'Martin,': [895], 'Defrees,': [901], 'Baker,': [903], 'Stewart': [907], 'Pople,': [911], 'Gaussian': [912], '92,': [913], 'Revision': [914], 'A': [915], 'Gaussian,': [916], 'Pittsburgh,': [917], 'PA': [918], '(1992).': [919], 'Google': [920, 968, 1024, 1188, 1266, 1283, 1348, 1357], 'Chandrasekhar,': [927], 'Madura,': [930], 'Impey': [933], 'Klein,': [937], '79,': [941], '926': [942], '(1983).': [943], '10.1063/1.445869': [944], '17': [949], 'Hansch': [951], 'Leo,': [954, 1336], 'Substituent': [955], 'Constants': [956], 'Correlation': [958], 'Analysis': [959], 'Chemistry': [961, 1340], 'Biology': [963], 'Wiley,': [964], 'York': [966], '(1979).': [967, 1160], '18(a)': [970], 'Acc.': [974], 'Res.': [976], '22,': [977], '184': [978], '(1989).': [979, 1023], '10.1021/ar00161a004': [980], 'Briggs': [990], 'Contreras,': [994], '94,': [998], '1683': [999], '10.1021/j100367a084': [1001], '19': [1006, 1104], 'Essex,': [1009], 'Reynolds': [1012], 'Richards,': [1016], 'Soc.,': [1019], 'Commun.': [1021], '1152': [1022], '20': [1026], 'Dunn,': [1029, 1353], 'III,': [1030, 1354], 'Nagy': [1033], 'Collantes,': [1037], '113,': [1042], '7898': [1043], '(1991).': [1044], '10.1021/ja00021a012': [1045], '21': [1050], 'Reynolds,': [1053], 'Inf.': [1056, 1446], '35,': [1059], '738': [1060], '10.1021/ci00026a011': [1062], '22': [1067], 'F.': [1068, 1098], 'Luque,': [1070, 1100], 'Zhang,': [1072], 'Alemán,': [1074], 'Bachs,': [1076], 'Gao': [1078], 'Orozco,': [1081, 1094], '100,': [1085, 1395, 1426], '4269': [1086], '10.1021/jp9529331': [1088], 'Colomines': [1096], '209,': [1103], '10.1016/0301-0104(96)00112-7': [1106], '23': [1111], 'Giesen,': [1114], 'Chambers,': [1117], 'Cramer': [1120, 1318], 'Truhlar,': [1124, 1322], '101,': [1128], '2061': [1129], '(1997).': [1130], '10.1021/jp963080v': [1131], '24': [1136], 'Harmony,': [1139], 'V.': [1140], 'Laurie,': [1142], 'Kuczkowski,': [1145], 'Schwendeman': [1148], 'Ramsay,': [1152], 'Ref.': [1156, 1179], 'Data': [1157, 1180, 1341], '619': [1159], '10.1063/1.555605': [1161], '25': [1166], 'Nelson,': [1169], 'Lide': [1172], 'Maryott,': [1176], 'Stand.': [1178, 1184], 'Ser.,': [1181], 'Bur.': [1183], '(1967).': [1187], '26(a)': [1190], 'Nguyen,': [1197], '195': [1202], '10.1002/jcc.540140207': [1204], 'Laird,': [1214], '206': [1225], '10.1002/jcc.540140208': [1227], 'Maxwell': [1237], '118,': [1245], '11225': [1246], '10.1021/ja9621760': [1248], '27': [1253], 'BOSS,': [1257], 'v.': [1258], '3.6.': [1259], 'CT': [1264], '28': [1268], 'Skell': [1271], 'Pearlman,': [1275], 'SAVOL2.': [1276], 'University': [1277], 'Texas,': [1279], 'Austin,': [1280], 'TX': [1281], '(1988).': [1282, 1347], '29(a)': [1285], 'Rashin,': [1288, 1300], 'Biopolymers': [1289], '23,': [1290], '1605': [1291], '(1984).': [1292], '10.1002/bip.360230813': [1293], 'Iofin': [1302], 'Honig,': [1305, 1422], 'Biochemistry': [1306], '25,': [1307], '3619': [1308], '10.1021/bi00360a021': [1310], '30': [1315], 'Comput.-Aided': [1324], 'Mol.': [1325], '6,': [1327], '629': [1328], '10.1007/BF00126219': [1330], 'Pomona': [1337, 1343], 'College': [1338], 'Medicinal': [1339], 'Base': [1342], 'College,': [1344], 'Claremont,': [1345], 'CA': [1346], '31': [1350], 'unpublished': [1355], 'data.': [1356], '32': [1359], 'Ding,': [1361], 'N.': [1363, 1416], 'Bernardo,': [1364], 'Krogh-Jespersen': [1366], 'Levy,': [1370], '11575': [1375], '10.1021/j100029a040': [1377], 'Meng,': [1384], '2367': [1396], '10.1021/jp952463a': [1398], 'Marten,': [1404], 'Kim,': [1406], 'Cortis,': [1408], 'Friesner,': [1411], 'Murphy,': [1414], 'Rignalda,': [1417], 'Sitkoff': [1419], '11775': [1427], '10.1021/jp953087x': [1429], '33': [1434], 'Klopman,': [1436], 'J.-Y.': [1437], 'Li,': [1438], 'Wang': [1440], 'Dimayuga,': [1443], '34,': [1449], '752': [1450], '10.1021/ci00020a009': [1452], 'Citing': [1457], 'Literature': [1458], 'Volume10,': [1459], 'Issue7July': [1460], '1997Pages': [1461], 'ReferencesRelatedInformation': [1463]}, 'cited_by_api_url': 'https://api.openalex.org/works?filter=cites:W2025540327', 'counts_by_year': [{'year': 2023, 'cited_by_count': 1}, {'year': 2021, 'cited_by_count': 3}, {'year': 2020, 'cited_by_count': 4}, {'year': 2019, 'cited_by_count': 3}, {'year': 2018, 'cited_by_count': 2}, {'year': 2016, 'cited_by_count': 3}, {'year': 2015, 'cited_by_count': 2}, {'year': 2014, 'cited_by_count': 1}, {'year': 2013, 'cited_by_count': 2}, {'year': 2012, 'cited_by_count': 4}], 'updated_date': '2024-08-31T18:02:18.465352', 'created_date': '2016-06-24'}