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[238], 'ways': [240], 'intended': [241], 'facilitate': [243], 'application': [244], 'condensed-phase': [246], 'processes': [247], 'molecular-dynamics': [249], 'simulations.': [250], 'Indeed,': [251], 'seeks': [253], 'achieve': [255], 'MM3-like': [256], 'accuracy': [257], 'small': [259, 2660], 'molecules': [260, 2419], 'combined': [263], '“organic/protein”': [264], 'that': [267, 284, 344, 365, 486, 489, 1503, 2067, 2519, 2622, 2669, 2900], 'is': [268, 283, 343, 528, 1537, 1611, 1724, 2083, 2091, 2534, 2562, 2731, 2937, 2956, 2976, 2996, 3101], 'equally': [269], 'applicable': [270], 'proteins': [272], 'other': [274, 2911], 'biological': [277], 'significance.': [278], 'A': [279, 339, 3100], 'second': [280], 'distinguishing': [281, 341, 392], 'feature': [282, 342, 366], 'core': [286], 'portion': [287], 'has': [290, 346, 1602, 2836], 'primarily': [291], 'been': [292, 347, 407, 1563, 1603, 2591, 2837], 'derived': [293, 329], 'from': [294, 330, 414, 513, 1175, 1539, 1594, 1619, 1739, 2602, 2762], 'high-quality': [295], 'data—ca.': [297], '500': [298], 'structures': [300, 307, 315, 327, 2739], 'optimized': [301, 308], 'at': [302, 309, 317, 335, 522, 1181, 2215, 2363, 2539, 2586, 2857], 'HF/6-31G*': [304], 'level,': [305, 312, 324], '475': [306], 'MP2/6-31G*': [311, 314, 331, 1183, 2365], '380': [313], 'evaluated': [316, 334], 'defined': [319], 'approximation': [320], 'MP4SDQ/TZP': [323], '1450': [326], 'partly': [328], 'geometries': [332], 'MP2/TZP': [337], 'level.': [338], 'third': [340], 'parameterized': [348, 1510, 1527], 'wide': [351], 'variety': [352], 'chemical': [354], 'interest': [357], 'organic': [359], 'medicial': [361], 'chemists,': [362], 'including': [363, 1179, 1553], 'many': [364], 'frequently': [367], 'occurring': [368], 'combinations': [369, 2930, 2949], 'functional': [371], 'groups': [372, 2868], 'little,': [375], 'if': [376], 'any,': [377], 'useful': [378], 'data': [380, 426, 1737], 'are': [381, 1414, 1592, 2368, 2426, 2644, 2702, 2886], 'available.': [382], 'The': [383, 526, 1407, 1576, 1688, 1767, 1880, 2471, 2559, 2637, 2698, 2727, 2888, 2998], 'used': [385, 427, 1185, 1728, 1771, 2141, 2369, 2561, 2689, 3032], 'represents': [389], 'fourth': [391], 'feature.': [393], 'Rather': [394], 'than': [395, 547], 'using': [396, 2827], 'common': [398, 2881, 2906], '“functional': [399], 'group”': [400], 'approach,': [401], 'nearly': [402, 466], 'all': [403, 3005], 'MMFF': [404, 2144, 2506, 2521], 'parameters': [405, 1409, 1732, 2103, 2547, 2572, 2613, 2904], 'determined': [408], 'mutually': [411], 'consistent': [412], 'fashion': [413], 'available': [419, 512, 1415, 1538, 1593, 3102], 'reproduces': [423, 436], 'parameterization': [430], 'very': [431, 465], 'well.': [432], 'In': [433, 993, 1808, 2504, 3065], 'addition,': [434], 'bond': [438, 446, 2748], 'lengths': [439], '(0.014': [440], 'Å': [441], 'root': [442], 'mean': [443], 'square': [444], '[rms]),': [445], 'angles': [447, 2516, 2585, 2700], '(1.2°': [448], 'rms),': [449, 454], 'vibrational': [450], 'frequencies': [451], '(61': [452], 'cm−1': [453], 'conformational': [455, 2553], 'energies': [456, 2554], '(0.38': [457], 'kcal/mol/rms),': [458], 'rotational': [460], 'barriers': [461], '(0.39': [462], 'kcal/mol': [463], 'rms)': [464], 'as': [467, 469, 1886, 2213, 2370, 2614], 'well': [468], 'does': [470, 2070], 'comparable': [473, 2520], 'systems.': [474], 'intermolecular': [478], 'interactions': [479, 2912], 'hydrogen-bonded': [481], 'way': [485, 2894], 'closely': [487], 'parallels': [488], 'given': [490], 'highly': [493], 'regarded': [494], 'OPLS': [495], '©': [498], 'John': [500], '&': [502, 1697], 'Sons,': [503], 'Inc.': [504, 1494, 1757], 'Supporting': [505], 'Information': [506], 'includes': [509], 'Supplementary': [510, 1412, 3104], 'Material': [511, 3105], 'authors': [515], 'upon': [516], 'request': [517], 'or': [518, 534, 1626, 2966], 'via': [519, 2548], 'Internet': [521], 'ftp.wiley.com/public/journals/jcc/suppmat/17/490': [523], 'Please': [524], 'note:': [525], 'publisher': [527], 'not': [529, 1561, 2071, 2563, 2590, 2627, 3023], 'responsible': [530], 'content': [533], 'functionality': [535], 'any': [537], 'supporting': [538], 'information': [539, 1174], 'supplied': [540], 'authors.': [543], 'Any': [544], 'queries': [545], '(other': [546], 'missing': [548], 'content)': [549], 'should': [550, 2667], 'be': [551, 2760, 2914], 'directed': [552], 'corresponding': [555], 'article.': [559], 'References': [560], '1': [561, 941], 'J.': [562, 565, 613, 656, 671, 705, 712, 720, 732, 739, 763, 775, 777, 798, 800, 820, 827, 842, 859, 877, 888, 901, 918, 936, 953, 961, 981, 1043, 1050, 1069, 1084, 1100, 1107, 1116, 1132, 1141, 1143, 1147, 1150, 1192, 1197, 1214, 1227, 1236, 1245, 1254, 1271, 1281, 1284, 1290, 1303, 1325, 1336, 1340, 1342, 1360, 1384, 1400, 1434, 1445, 1460, 1471, 1644, 1794, 1797, 1806, 1848, 1857, 1866, 1896, 1906, 1911, 1919, 1921, 1925, 1933, 1943, 1955, 1957, 1968, 1987, 1997, 2007, 2010, 2013, 2026, 2039, 2056, 2059, 2115, 2128, 2157, 2166, 2172, 2175, 2185, 2193, 2194, 2203, 2227, 2234, 2244, 2250, 2253, 2263, 2271, 2272, 2278, 2306, 2323, 2328, 2337, 2340, 2342, 2344, 2345, 2349, 2399, 2402, 2441, 2461, 2720, 2778, 2785, 2788, 2799, 2802, 2805, 2815, 3016, 3089, 3090, 3092], 'B.': [563, 792, 810, 816, 869, 988, 1025, 1029, 1134, 1191, 1339, 1458, 1631, 1633, 1682, 1811, 1821, 1965, 2000, 2004, 2162, 2235, 2238, 2307, 2309, 2313, 2718, 2812], 'Hendrickson,': [564], 'Am.': [566, 614, 657, 672, 713, 764, 778, 843, 902, 919, 937, 954, 1085, 1151, 1198, 1291, 1385, 1849, 1912, 1944, 2789], 'Chem.': [567, 615, 658, 673, 714, 765, 779, 844, 903, 920, 938, 955, 1086, 1102, 1152, 1199, 1215, 1228, 1272, 1292, 1343, 1386, 1401, 1436, 1447, 1462, 1473, 1850, 1913, 1934, 1945, 2403, 2462, 2790, 2806], 'Soc.,': [568, 616, 659, 674, 715, 766, 780, 845, 904, 921, 939, 956, 1087, 1153, 1200, 1293, 1387, 1851, 1946, 2791], '83,': [569], '4537–4547': [570], '(1961).': [571], 'For': [572, 1158, 1367, 2770, 2917, 2939, 2969], 'an': [573, 1368, 2853], 'even': [574], 'earlier': [575, 1506], 'reference,': [576], 'see:': [577, 1190], 'F.': [578, 853, 1000, 1640, 1802, 1831, 1930, 1954, 2183, 2261, 3062, 3072], 'H.': [579, 599, 651, 788, 1793, 1929, 2161, 2237, 2312], 'Westheimer,': [580], 'Steric': [582], 'Effect': [583], 'Organic': [585], 'Chemistry,': [586, 1023], 'M.': [587, 694, 698, 794, 825, 854, 899, 930, 945, 1060, 1266, 1301, 1358, 1637, 1799, 1822, 1894, 1909, 1918, 1951, 1984, 1988, 1994, 2036, 2041, 2044, 2122, 2156, 2159, 2198, 2223, 2226, 2229, 2242, 2291, 2297, 2300, 2303, 2315, 2453, 2454, 2486, 2713, 2775, 2777, 2846, 3015, 3044, 3048, 3086], 'S.': [588, 719, 738, 757, 822, 834, 866, 891, 927, 985, 1063, 1137, 1144, 1315, 1319, 1332, 1335, 1393, 1567, 1693, 1926, 2012, 2023, 2049, 2167, 2200, 2245, 2275, 2319, 2329, 2459], 'Newman,': [589], 'Ed.,': [590, 1695, 1813], 'Wiley,': [591, 1124, 1874], 'York,': [593, 1035, 1126, 1598, 1876, 1979], '1956,': [594], 'Chapter': [595, 1128, 1878, 1981], '12.': [596], '2': [597], 'D.': [598, 683, 697, 700, 725, 729, 744, 747, 817, 819, 870, 915, 944, 1028, 1131, 1349, 1378, 1645, 1890, 1903, 1995, 2001, 2050, 2171, 2174, 2249, 2252, 2336, 2339, 2432, 2487, 2803], 'Wertz': [600], 'N.': [602, 610, 624, 636, 647, 665, 1092, 1350, 1381, 2015, 2112, 3011, 3041], 'L.': [603, 611, 625, 637, 648, 666, 669, 772, 867, 1093, 1109, 1195, 1278, 1376, 1382, 1634, 1859, 2009, 2024, 2053, 2113, 2188, 2190, 2266, 2268, 2292, 2324, 2334, 2390, 2781, 2797, 2813, 2816, 3012, 3042, 3056], 'Allinger,': [604, 612, 626, 649, 1094, 1383, 2114, 3043, 3057], 'Tetrahedron,': [605, 3018, 3051], '30,': [606], '1579': [607], '(1974).': [608], '3(a)': [609], '89,': [617], '8127': [618], '(1977);': [619], '(b)': [620, 787, 1130, 1220, 1277, 2839], 'U.': [621, 750, 964, 991, 1013, 1058, 1208, 1221, 1234, 1243, 1252], 'Burkert': [622], 'Mechanics;': [628], 'American': [629], 'Chemical': [630], 'Society,': [631], 'Washington,': [632], 'DC,': [633], '1982;': [634], '(c)': [635, 1233, 1300], 'Allinger': [638, 667, 2674, 2699, 3013], 'Y.': [640, 650, 1352], 'Yuh,': [641, 652], 'QCPE,': [642, 2498], '12,': [643, 1239, 1248, 2118], '395': [644], '(1980).': [645], '4': [646, 2962], 'J-H.': [654], 'Lii,': [655, 1099], '111,': [660], '8551–8566': [661], '(1989).': [662, 1405], 'See': [663, 1041], 'also:': [664, 1042], 'Yan,': [670], '115,': [675, 957], '11918–11925': [676], '(1993),': [677, 805], 'references': [679, 785, 807, 850, 909, 1298, 1310, 2409, 2468], 'therein.': [680, 808, 851, 910, 1311, 2410, 2469], '5': [681, 2995], 'W.': [682, 706, 771, 797, 873, 893, 898, 916, 999, 1106, 1140, 1323, 1333, 1396, 1801, 1830, 1856, 2006, 2030, 2035, 2047, 2232, 2295, 2301, 2304, 2396, 2431, 2714, 2796, 3061, 3071], 'Cornell,': [684, 2433], 'P.': [685, 709, 722, 741, 761, 840, 1004, 1056, 1078, 1111, 1287, 1566, 1798, 1835, 1861, 1972, 1993, 1998, 2027, 2052, 2195, 2273, 2299, 2346, 2438, 2456, 3076], 'Cieplak,': [686, 2457], 'C.': [687, 701, 751, 753, 887, 929, 933, 947, 1062, 1782, 1795, 1969, 1973, 2043, 2169, 2182, 2247, 2260, 2331, 2780], 'Bayly,': [689], 'R.': [691, 811, 813, 857, 934, 948, 962, 982, 1051, 1113, 1357, 1457, 1630, 1681, 1863, 2003, 2029, 2177, 2180, 2187, 2191, 2255, 2258, 2265, 2269, 2321, 2333, 2818], 'Gould,': [692], 'K.': [693, 885, 890, 1005, 1024, 1095, 1138, 1354, 1836, 1985, 2018, 2164, 2240, 2326, 2393, 2717, 3077], 'Merz': [695], 'Jr.,': [696, 759, 1642, 1905, 1967], 'Ferguson,': [699], 'Spellmeyer,': [702], 'T.': [703, 726, 745, 791, 837, 951, 968, 979, 984, 1017, 1055, 1067, 1077, 1082, 1212, 1225, 1431, 1442, 1453, 1468, 1570, 1677, 1845, 1940, 1990, 2032, 2038, 2126, 2434, 2773, 2821, 2840, 3045], 'Fox,': [704, 2176, 2254, 2338], 'Caldwell,': [707, 1285], 'Kollman,': [711, 724, 743, 1289, 2440], '117,': [716], '5179–5197': [717], '(1995);': [718], 'Weiner,': [721, 740, 762, 1006, 1837, 3078], 'Nguyen,': [727, 746, 793], 'Case,': [731, 749], 'Comput.': [733, 801, 828, 860, 1070, 1101, 1237, 1246, 1435, 1446, 1461, 1472, 1958, 2116, 2129, 2442], 'Chem.,': [734, 802, 829, 861, 879, 1071, 1238, 1247, 1256, 1305, 1327, 1362, 1898, 1959, 2061, 2117, 2130, 2443, 2722, 3094], '7,': [735], '230–252': [736], '(1986);': [737], 'Singh,': [752, 1320], 'Ghio,': [754], 'G.': [755, 987, 1264, 1322, 1636, 1781, 2231, 2294, 2310, 2395, 2451], 'Alagona,': [756], 'Profeta': [758], '106,': [767], '765–784': [768], '(1984).': [769], '6(a)': [770], 'Jorgensen': [773], 'Tirado-Rives,': [776], '110,': [781], '1657–1666': [782], '(1988),': [783], 'therein;': [786, 1299], 'Carlson,': [790], 'Orozco,': [795], 'Jorgensen,': [799, 2798], '14,': [803, 1960, 2131], '1240–1249': [804], '7': [809], 'Brooks,': [812], 'E.': [814, 1269, 1282, 1639, 1785, 1922, 1964, 2020, 2197, 2222, 2318, 2496], 'Bruccoleri,': [815], 'Olafson,': [818, 871], 'States,': [821], 'Swaminathan,': [823], 'Karplus,': [826, 1895, 1910], '4,': [830, 2993], '187–217': [831], '(1983).': [832, 1391, 2810], '8': [833], 'Lifson,': [835], 'Hagler,': [838, 969, 980, 1018, 1068, 1083, 1213, 1226, 2127], 'Dauber,': [841], '101,': [846, 1154, 1345], '5111–5121': [847], '(1979),': [848], '9': [852], 'Momany': [855], 'Rone,': [858], '13,': [862], '888–900': [863], '(1992).': [864, 1854, 2725], '10': [865], 'Mayo,': [868], 'Goddard': [875, 895, 1398], 'III,': [876, 896, 1399, 1932, 2783], 'Phys.': [878, 1255, 1304, 1326, 1361, 1787, 1897, 2721, 3093], '94,': [880, 1257, 2405, 2464], '8897': [881], '(1990).': [882, 924, 1203, 1259, 1949], '11': [883], 'Rappé,': [886], 'Casewit,': [889], 'Colwell,': [892], 'Skiff,': [900], '114,': [905, 1852], '10024–10035': [906], '(1992),': [907], '12': [911], 'Vedani': [913], 'Huhta,': [917], '112,': [922, 1201, 1947], '4759–4767': [923], '13': [925], 'V.': [926], 'Allured,': [928], 'Kelly,': [931], 'Landis,': [935, 949], '113,': [940, 1294, 2792], '(1991).': [942, 2120, 2794], '14': [943], 'Root,': [946], 'Cleveland,': [952], '4201–4209': [958], '(1993).': [959, 1962, 2133], '15': [960, 1764], 'Maple,': [963, 983, 1052], 'Dinur,': [965, 992, 1059, 1235, 1244, 1253], 'Proc.': [970], 'Natl.': [971], 'Acad.': [972], 'Sci.': [973], 'USA,': [974], '85,': [975], '5350–5354': [976], '(1988).': [977, 3097], 'Thacher,': [986], 'Fitzgerald,': [989, 1996], 'Computer': [994, 1825, 3066], 'Simulation': [995, 1826, 3067], 'Biomolecular': [997, 1828, 3069], 'Systems,': [998, 1829, 3070], 'van': [1001, 1803, 1832, 3063, 3073], 'Gunsteren': [1002, 1833, 3074], 'Eds.,': [1007, 1031, 1838, 3079], 'ESCOM,': [1008, 1839, 3080], 'Leiden,': [1009, 1840, 3081], '1989,': [1010, 1841, 3082], 'pp.': [1011, 1039, 1818, 1842, 3083], '149–167.': [1012], 'Dinur': [1014, 1209, 1222], 'Reviews': [1020], 'Lipkowitz': [1026], 'Boyd,': [1030], 'VCH': [1032], 'Publishers,': [1033], '1991,': [1036], 'Vol.': [1037], '2,': [1038, 2989], '99–163.': [1040], 'Palca,': [1044], 'Nature,': [1045], '322,': [1046], '586': [1047], '(1986).': [1048, 1791, 1938], '16(a)': [1049], 'M.-J.': [1053, 1075], 'Hwang,': [1054, 1076], 'Stockfish,': [1057, 1079], 'Waldman,': [1061], 'Ewig,': [1064], '15,': [1072], '161–182': [1073], '(1994);': [1074, 1347, 1365], '116,': [1088], '2515–2525': [1089], '(1994).': [1090], '17': [1091], 'Chen,': [1096, 2011], 'J.-H.': [1098, 2109], '(this': [1103, 1437, 1448, 1463, 1474], 'issue).': [1104, 1438, 1449, 1464, 1475], '18(a)': [1105], 'Hehre,': [1108, 1142, 1858], 'Radom,': [1110, 1196, 1860], 'v.': [1112, 1862], 'Schleyer,': [1114, 1864], 'Pople,': [1118, 1149, 1868, 2205, 2280, 2351, 2401, 2787], 'Ab': [1119, 1869], 'Initio': [1120, 1870], 'Orbital': [1122, 1872], 'Theory,': [1123, 1873], '1986,': [1127, 1877], '6;': [1129], 'DeFrees,': [1133], 'Levi,': [1136], 'Pollack,': [1139], 'Binkley,': [1145, 1927, 2168, 2246, 2330], '4085–4089': [1155], '(1979).': [1156], '19': [1157], 'recent': [1160], 'example': [1161], 'significant': [1164], 'error': [1166], 'was': [1168, 1744], 'corrected': [1169], 'on': [1170, 1422, 1615, 1750, 2147, 2947, 3109], 'basis': [1172, 1882, 2372], 'ab': [1176, 1740, 2138, 2523], 'initio': [1177, 1741, 2139, 2524], 'calculations,': [1178], 'calculations': [1180, 2140, 2473], 'level': [1184, 2367, 2929, 2948], 'present': [1188], 'work,': [1189], 'Smith': [1193], '7525–7528': [1202], '20(a)': [1204], 'See,': [1205, 1261, 1778, 2095, 2448, 2710], 'example:': [1207, 1263, 2712], 'Phys.,': [1216, 1229, 1273, 1344, 1402, 1935, 2404, 2463, 2807], '91,': [1217, 1230], '2949–2958': [1218], '(1989);': [1219, 1232, 1276], '2959–2970': [1231], '91–105': [1240], '(1991);': [1241, 1250, 1330, 1901], '(d)': [1242, 1312], '469–486': [1249], '(e)': [1251, 1331], '5669–5671': [1258], '21(a)': [1260], 'Corongiu,': [1265], 'Migliore,': [1267], 'Clementi,': [1270, 1786], '90,': [1274, 1403], '4629': [1275], 'X.': [1279], 'Dang,': [1280], 'Rice,': [1283], '2481–2486': [1295], '(1991),': [1296, 1308, 2407, 2466], 'Sprik,': [1302], '95,': [1306, 1328, 1899], '2283–2291': [1307], 'S.-B.': [1313], 'Zhu,': [1314, 1318], 'Yao,': [1316], 'J.-B.': [1317], 'Robinson,': [1324], '6211–6217': [1329], 'Rick,': [1334], 'Stuart,': [1337], 'Berne,': [1341], '6141–6156': [1346], '(f)': [1348], 'Bernardo,': [1351], 'Ding,': [1353], 'Krough-Jespersen,': [1355], 'Levy,': [1359], '98,': [1363], '4180–4187': [1364], '(g)': [1366], 'early': [1369], 'implementation': [1370], 'induced-dipole': [1372], 'effects,': [1373], 'see': [1374, 1531, 2772], 'Dosen-Micovic,': [1377], 'Jeremic,': [1379], '105,': [1388], '1716,': [1389], '1723': [1390], '22': [1392], 'Dasgupta': [1394], '7207–7215': [1404], '23': [1406], '(Appendix': [1410], 'B,': [1411], 'Material)': [1413], 'computer-readable': [1417], '(see': [1419, 3106], 'footnote': [1420, 3107], '*': [1421, 3108], 'first': [1423, 2728, 3111], 'page': [1424, 3112], 'article).': [1427, 3115], '24': [1428], 'Part': [1429, 1440, 1451, 1466], 'II:': [1430], '25': [1439, 1534], 'III:': [1441], '26': [1450], 'IV:': [1452], 'Nachbar,': [1459, 1632], '27': [1465], 'V:': [1467], '28': [1476], 'collaboration': [1478], 'involved': [1479], 'Prof.': [1480], 'Martin': [1481], 'Karplus': [1482, 2847], '(Harvard': [1483], 'University)': [1484, 1663], 'Dr.': [1486, 2485], 'Ryszard': [1487], 'Czerminski': [1488], 'others': [1490], 'Simulations,': [1493, 1760], '(San': [1495], 'Diego,': [1496], 'CA).': [1497], 'Currently,': [1498], 'CHARMm': [1502, 1548, 2832], 'supports': [1504], 'less': [1508], 'widely': [1509], 'MMFF93': [1511], '(which': [1514], 'lacks,': [1515], 'e.g.,': [1516], 'ability': [1518], 'recognize': [1520], 'number': [1522, 2416], 'ionic': [1525], 'species': [1526], 'ref.': [1529, 2530, 2556, 2663, 2767], '27;': [1530], 'refs.': [1533], '26)': [1536], 'MSI.': [1540], 'However,': [1541], 'while': [1542], 'local': [1544, 2829], 'code': [1546, 1617], 'employs': [1549], 'arrangements': [1551], 'distributed': [1557, 1715], 'MSI': [1558], 'yet': [1562], 'concluded.': [1564], '29': [1565], 'Shenkin': [1568], '(work': [1573, 1684, 2824, 2848], 'progress).': [1575, 1686, 2850], 'MacroModel': [1577], 'program': [1578, 1670, 1727, 2537], 'suite': [1579], 'BatchMin': [1582], 'module,': [1583], 'developed': [1584, 1604, 2384, 2538], 'laboratories': [1587], 'Professor': [1589], 'Clark': [1590], 'Still,': [1591], 'Columbia': [1595], 'University': [1596], '(New': [1597], 'NY).': [1599], '30': [1600], 'OPTIMOL': [1601, 1655], 'maintained': [1606], 'author,': [1609], 'but': [1610, 1671, 2880], 'based': [1612, 2926, 2946], 'part': [1614], 'computer': [1616, 1726], 'adapted': [1618], 'public': [1621], 'domain': [1622], 'MM2': [1625], 'written': [1627], 'Drs.': [1629], 'Bush,': [1635, 2814], 'Smith,': [1638], 'Fluder': [1641], 'Andose': [1646], 'Laboratories.': [1651], '31': [1652], 'Distribution': [1653], 'Quantum': [1658], 'Chemistry': [1659], 'Program': [1660, 2499], 'Exchange': [1661], '(Indiana': [1662], 'would': [1664, 1672, 2595, 2626], 'permit': [1665], 'free': [1666], 'usage': [1667], 'prohibit': [1673], 'commercialization.': [1675], '32': [1676], 'Nachbar': [1683], '33': [1687], 'Index,': [1690], '11th': [1691], 'ed.,': [1692], 'Budavari,': [1694], 'Co.,': [1698], 'NJ,': [1700], '1989.': [1701], '34': [1702], 'Fine': [1703], 'Chemicals': [1704], 'Directory': [1705], 'Handbook,': [1706], 'Fraser': [1707], 'Williams': [1708], '(Scientific': [1709], 'Systems),': [1710], 'London,': [1711], '1983–1985.': [1712], 'Connection': [1713], 'tables': [1714], 'Ltd.,': [1719], 'Hayward,': [1720], 'CA.': [1721], '35': [1722], 'PROBE': [1723, 1743], 'derive': [1730], 'molecular-mechanics': [1731], 'least-squares': [1734, 2549], 'fits': [1735, 2550], 'obtained': [1738], 'calculations.': [1742], 'created': [1745], 'Biosym': [1748, 1755], 'Consortium': [1749], 'Potential': [1751], 'Energy': [1752], 'Functions': [1753], 'Technologies,': [1756], '(now': [1758], 'Inc.);': [1761], 'cf.': [1762, 2389], 'refs': [1763], '16a.': [1766], 'derivation': [1768, 2423], '1991': [1773], 'PROBE.': [1776], '36': [1777], 'example,': [1780, 2097, 2450, 2854], 'Lie': [1783], 'Rev.,': [1788], '33A,': [1789], '2679': [1790], '37': [1792], 'Berendsen,': [1796], 'Postma,': [1800], 'Gunsteren,': [1804, 3064], 'Hermans,': [1807], 'Intermolecular': [1809], 'Forces,': [1810], 'Pullman,': [1812], 'Reidel,': [1814], 'Dordrecht,': [1815], 'Holland,': [1816], '1981,': [1817], '331–342.': [1819], '38': [1820], 'Pettit,': [1823], '94–100.': [1843], '39': [1844], '7827–7843': [1853], '40': [1855], '4.': [1879, 1982], '6-31G*': [1881], 'sets': [1883], 'known': [1885], '6-31G(d).': [1887], '41': [1888], 'MacKerell': [1891, 1904], 'Jr.': [1892], '10559–10560': [1900], 'Wiórkiewicz-Kuczera,': [1907], 'Soc.': [1914], '(in': [1915], 'press).': [1916], '42': [1917], 'Frisch,': [1920, 2158, 2228, 2293, 2779], 'Del': [1923], 'Bene,': [1924], 'Schaeffer': [1931], '84,': [1936], '2279–2289': [1937], '43': [1939], '4710–4723': [1948], '44': [1950], 'Orozco': [1952], 'Luque,': [1956], '881–894': [1961], '45': [1963], 'Wilson': [1966, 2691], 'Decius,': [1970], 'Cross,': [1974], 'Vibrations,': [1976], 'Dover,': [1977], '1955,': [1980], '46': [1983], 'Holloway,': [1986], 'Wai,': [1989], 'Vacca,': [1999], 'Dorsey,': [2002], 'Levin,': [2005], 'Thompson,': [2008], 'deSolms,': [2014], 'Gaffin,': [2016], 'Ghosh,': [2019], 'Giuliani,': [2022], 'Graham,': [2025], 'Guare,': [2028], 'Hungate,': [2031], 'Lyle,': [2034], 'Sanders,': [2037], 'Tucker,': [2040], 'Wiggins,': [2042], 'Wiscount,': [2045], 'O.': [2046], 'Woltersdorf,': [2048], 'Young,': [2051], 'Darke,': [2054], 'Zugay,': [2058], 'Med.': [2060], '38,': [2062], '305–317': [2063], '(1995).': [2064, 2446], '47': [2065], 'Note': [2066], 'truncation': [2069], 'lead': [2072], '“cubic-bend”': [2075], 'catastrophe': [2076], 'because': [2077, 2568, 2736], 'angle': [2082], 'limited': [2084], '180°': [2086], 'cubic-bend': [2089], 'constant': [2090], 'relatively': [2092], 'small.': [2093], '48': [2094], '“vdW': [2099], 'hydrogen': [2101], 'bonding”': [2102], 'listed': [2104], 'Table': [2106], 'I': [2107], 'of:': [2108], 'Lii': [2110], '186–199': [2119], '49': [2121], 'Waldman': [2123], '1077–1084': [2132], '50': [2134], 'Most': [2135], 'were': [2145, 2474, 2511, 2526, 2752, 3031], 'performed': [2146], 'Laboratories': [2151, 2543], 'Cray': [2152], 'YPM8i/4-128': [2153], 'supercomputer.': [2154], '51': [2155], 'Head-Gordon,': [2160, 2230, 2298, 2774, 2776], 'Schlegel,': [2163, 2239, 2314], 'Raghavachari,': [2165, 2241, 2327, 2394], 'Gonzalez,': [2170, 2248, 2332], 'Defrees,': [2173, 2251, 2341], 'Whiteside,': [2179, 2257], 'Seeger,': [2181, 2259], 'Melius,': [2184, 2262], 'Baker,': [2186, 2264, 2343], 'Martin,': [2189, 2267, 2335], 'Kahn,': [2192, 2270], 'Stewart,': [2196, 2274, 2347], 'Fluder,': [2199], 'Topiol,': [2201, 2276], 'Gaussian': [2206, 2481], '88,': [2207], 'Gaussian,': [2208, 2285, 2356], 'Inc.,': [2209, 2286, 2357], 'Pittsburgh,': [2210, 2287, 2358], 'PA,': [2211, 2288, 2359], '1988,': [2212], 'modified': [2214], 'improved': [2218], 'I/O': [2219], 'Fluder.': [2224], '52': [2225], 'Trucks,': [2233, 2296, 2397], 'Foresman,': [2236, 2308], 'Robb,': [2243, 2317], 'GAUSSIAN': [2281, 2352], '90': [2282], '(Revision': [2283, 2354], 'J),': [2284], '1990.': [2289], '53': [2290], 'Gill,': [2302], 'Wong,': [2305], 'Johnson,': [2311], 'Replogle,': [2320], 'Gomperts,': [2322], 'Andres,': [2325], '92': [2353], 'C),': [2355], '1992.': [2360], '54': [2361], 'Calculations': [2362], '/MP2/6-31G*': [2366], 'structure': [2374], 'determination': [2375], 'high-level': [2378], 'composite': [2379], 'G1': [2380], 'G2': [2382], 'methods': [2383], 'Pople': [2386], 'coworkers;': [2388], 'Curtiss,': [2392], '7221–7230': [2406], 'Comparisons': [2411], 'experiment': [2413], 'summarized': [2427], 'St.-Amant,': [2430], '16,': [2444], '1483–1506': [2445], '55': [2447], 'Chalasinski,': [2452], 'Szczesniak,': [2455], 'Scheiner,': [2460], '2873–2883': [2465], '56': [2470], 'ESP-fit': [2472], 'carried': [2475], 'out': [2476], '88': [2482], 'Miller': [2488], '(Merck': [2489], 'Laboratories)': [2491], 'had': [2492, 2758], 'interfaced': [2493], 'PDM88': [2494], '(D.': [2495], 'Williams,': [2497], 'No.': [2500], '568,': [2501], '1988).': [2502], '57': [2503], 'these': [2505], 'optimizations,': [2507], 'weak': [2508], 'penalty-function': [2509], 'restraints': [2510], 'applied': [2512], 'torsion': [2515, 2941], 'insure': [2518], 'conformations': [2525], 'being': [2527, 2615], 'compared': [2528], '(cf.': [2529, 2555, 2662, 2766], '26).': [2531, 2557, 2768], '58': [2532], 'TORFIT': [2533], 'versatile': [2536], 'derives': [2545], 'torsional': [2546], 'relative': [2552], '59': [2558], 'procedure': [2560, 2890], 'strictly': [2564], '“mathematically”': [2565], 'self-consistent,': [2566, 2617], 'however,': [2567, 2618, 2686], 'formal': [2569], 'couplings': [2570], 'between': [2571, 2578], 'belonging': [2573], 'different': [2575, 2863], 'classes': [2576], '(e.g.,': [2577], 'reference': [2579], 'values': [2580, 2605], 'constants': [2583], 'trigonal': [2587], 'centers)': [2588], 'addressed.': [2592], 'Further': [2593], 'iterations': [2594, 2625], 'probably': [2596], 'cause': [2597], 'slow': [2599], 'drift': [2600], 'away': [2601], 'parameter': [2604], 'reported': [2606], 'work.': [2609], 'We': [2610, 2666], 'view': [2611], '“physically”': [2616], 'sense': [2621], 'such': [2623], 'further': [2624], 'materially': [2628], 'improve': [2629], 'fit': [2631], '60': [2636], 'cited': [2638], 'rms': [2639, 2646, 2729], 'deviations': [2640, 2647], 'dipole': [2642, 2657], 'directions': [2643, 2655], 'weighted': [2645], 'constructed': [2648], 'avoid': [2650], 'overemphasizing': [2651], 'large': [2652], 'errors': [2653], 'moments': [2658], 'magnitude': [2661], '24).': [2664], '61': [2665], 'note': [2668], 'MM2X': [2670, 2735, 2756], 'actually': [2671], 'uses': [2672], '(MM2/MM3)': [2675], 'definition': [2676, 2692], 'out-of-plane': [2678, 2970], 'angles.': [2679], 'To': [2680], 'clarify': [2681], 'comparison': [2683], 'we': [2687, 2855], 'analyzing': [2694], 'MM2X-optimized': [2696], 'geometries.': [2697], 'typically': [2701], 'about': [2703], 'three': [2704], 'times': [2705], 'smaller': [2706], 'magnitude.': [2708], '62': [2709], 'Wong': [2715], 'Wiberg,': [2719], '96,': [2723], '668–671': [2724], '63': [2726], 'value': [2730], 'much': [2732], 'lower': [2733], 'high-energy': [2738], 'transition': [2742], 'state': [2743], 'region': [2744], 'C\uf8ffN': [2746], 'amide': [2747], 'rotation': [2749], 'N-methylformamine': [2751], 'poorly': [2753], 'treated': [2754], 'removed': [2761], 'test': [2764], '64': [2769], 'structures,': [2771], 'Brooks': [2782], '5989–5997': [2793], '65': [2795], 'Chandrasekhar': [2800], 'Madura,': [2804], '79,': [2808], '926–935': [2809], '66(a)': [2811], 'Banks,': [2817], 'Czerminski,': [2819], 'progress),': [2826], 'into': [2833], 'integrated;': [2838], 'S.-S.': [2843], 'So,': [2844], '67': [2851], 'As': [2852], 'might': [2856], 'point': [2859], 'wish': [2860], 'define': [2862], 'bond-charge': [2864], 'increments': [2865], 'C\uf8feO': [2867], 'amides,': [2870], 'esters,': [2871], 'ketones,': [2872], 'etc.,': [2873], 'differing': [2876], 'symbolic': [2877], 'atom': [2878, 2883, 2901, 2979], 'types': [2879, 2884, 2902], 'numeric': [2882], 'currently': [2885], 'assigned.': [2887], 'equivalence': [2889], 'provides': [2891, 3001], 'convenient': [2893], 'do': [2896], 'so': [2897], 'without': [2898], 'requiring': [2899], 'describing': [2905], 'bond,': [2907], 'angle,': [2908, 2922], 'torsion,': [2909], 'simultaneously': [2913], 'modified.': [2915], '68': [2916], 'bending': [2918, 2971], 'i–j–k': [2921], 'five-stage': [2924, 2944, 2984], 'process': [2925, 2945], '1–1–1,': [2931], '2–2–2,': [2932], '3–2–3,': [2933], '4–2–4,': [2934], '5–2–5': [2936], 'used.': [2938, 2997], 'i–j–k–l': [2940], 'interactions,': [2942], '1–1–1–1,': [2950], '2–2–2–2,': [2951], '3–2–2–5,': [2952], '5–2–2–3,': [2953], '5–2–2–5': [2955], 'used,': [2957], 'where': [2958, 2974], 'stages': [2959], '3': [2960], 'correspond': [2963], '“half-default”': [2965], '“half-wild-card”': [2967], 'entries.': [2968], 'ijk;': [2972], 'l,': [2973], 'j': [2975], 'central': [2978, 3008], '[cf.': [2980], 'eq.': [2981], '(5)],': [2982], 'protocol': [2985], '1–1–1;': [2986], '1,': [2987], '2–2–2;': [2988], '3–2–3;': [2990], '3,': [2991], '4–2–4;': [2992], '5–2–5;': [2994], 'final': [2999], 'stage': [3000], 'wild-card': [3002], 'defaults': [3003], 'except': [3006], 'atom.': [3009], '69': [3010], 'Hickey,': [3017], '28,': [3019, 3052], '2157–2161': [3020], '(1972).': [3021], 'Although': [3022], 'specifically': [3024], 'referenced,': [3025], 'results': [3027], 'work': [3030], 'developing': [3034], 'carbonyl': [3039], 'compounds:': [3040], 'Trible,': [3046], 'Miller,': [3050], '1173–1190': [3053], '(1972)': [3054], '(N.': [3055], 'private': [3058], 'communication).': [3059], '70': [3060], '27–59.': [3084], '71': [3085], 'Mezei': [3087], 'Dannenberg,': [3091], '92,': [3095], '5860–5861': [3096], '72': [3098], 'Appendix': [3099], 'Citing': [3116], 'Literature': [3117], 'Volume17,': [3118], 'Issue5-6April': [3119], '1996Pages': [3120], 'ReferencesRelatedInformation': [3122]}, 'cited_by_api_url': 'https://api.openalex.org/works?filter=cites:W2147421370', 'counts_by_year': [{'year': 2024, 'cited_by_count': 195}, {'year': 2023, 'cited_by_count': 310}, {'year': 2022, 'cited_by_count': 309}, {'year': 2021, 'cited_by_count': 313}, {'year': 2020, 'cited_by_count': 299}, {'year': 2019, 'cited_by_count': 274}, {'year': 2018, 'cited_by_count': 230}, {'year': 2017, 'cited_by_count': 220}, {'year': 2016, 'cited_by_count': 228}, {'year': 2015, 'cited_by_count': 224}, {'year': 2014, 'cited_by_count': 192}, {'year': 2013, 'cited_by_count': 192}, {'year': 2012, 'cited_by_count': 195}], 'updated_date': '2024-09-19T00:15:54.560936', 'created_date': '2016-06-24'}