Enhanced semiempirical QM methods for biomolecular interactions

Computational and Structural Biotechnology Journal

Volumn 13, Issue , 2015, Pages 169-175

  Yilmazer, Nusret Duygu ^a   Korth, Martin ^a  

^a UNIVERSITY OF ULM   (Germany)

Author keywords

Biomolecular interactions; Computational chemistry; Dispersion interactions; Hydrogen bond interactions; Semi empirical QM methods

Indexed keywords

WATER;

ACCURACY; ANALYTIC METHOD; CHEMICAL INTERACTION; CHEMICAL STRUCTURE; CONFORMATION; DENSITY FUNCTIONAL THEORY; DISPERSION; DRUG DESIGN; DYNAMICS; MOLECULAR INTERACTION; PRIORITY JOURNAL; QUALITY CONTROL; QUANTUM MECHANICS; REVIEW; SEMI EMPIRICAL QUANTUM MECHANICAL METHOD; SIMULATION;

EID: 84940571544     PISSN: None     EISSN: 20010370     Source Type: Journal    
DOI: 10.1016/j.csbj.2015.02.004     Document Type: Review

References (187)

1. T. Clark THEOCHEM 530 2000 1 10
2. S.J. Fox, J. Dziedzic, T. Fox, C.S. Tautermann, and C.-K. Skylaris Proteins 82 2014 3335 3346
3. M. Korth, and W. Thiel J Chem Theory Comput 7 2011 2929 2936
4. G.M. Seabra, R.C. Walker, and A.E. Roitberg J Phys Chem A 113 2009 11938 11948
5. A.M. Wollacott, and K.M. Merz J Chem Theory Comput 3 2007 1609 1619
6. A. van der Vaart, and K.M. Merz J Am Chem Soc 121 1999 9182 9190
7. J.J. Dannenberg THEOCHEM 401 1997 279 286
8. G.I. Csonka, and J.G. Ángyán THEOCHEM 393 1997 31 38
9. P. Winget, C. Selcuki, A.H.C. Horn, B. Martin, and T. Clark Theor Chem Accounts 110 2003 254 266
10. K. Möhle, H.-J. Hofmann, and W. Thiel J Comput Chem 22 2001 509 520
11. M. Elstner, K.J. Jalkanen, M. Knapp-Mohammady, T. Frauenheim, and S. Suhai Chem Phys 263 2001 203 219
12. E. Nikitina, V. Sulimov, V. Zayets, and N. Zaitseva Int J Quant Chem 97 2004 747 763
13. V. Vasilyev, and A. Bliznyuk Theor Chem Accounts 112 2004 313 317
14. R. Villar, M.J. Gil, J.I. Garca, and V. Martnez-Merino J Comput Chem 26 2005 1347 1358
15. K. Raha, and K.M. Merz J Med Chem 48 2005 4558 4575
16. E. Nikitina, V. Sulimov, F. Grigoriev, O. Kondakova, and S. Luschekina Int J Quant Chem 106 2006 1943 1963
17. K. Raha, M.B. Peters, B. Wang, N. Yu, A.M. Wollacott, and et al. Drug Discov Today 12 2007 725 731
18. E. Thiriot, and G. Monard THEOCHEM 898 2009 31 41
19. M.I. Bernal-Uruchurtu, and M.F. Ruiz-López Chem Phys Lett 330 2000 118 124
20. G. Monard, M.I. Bernal-Uruchurtu, A. Van Der Vaart, K.M. Merz, and M.F. Ruiz-López J Phys Chem A 109 2005 3425 3432
21. M.P. Repasky, J. Chandrasekhar, and W.L. Jorgensen J Comput Chem 23 2002 1601 1622
22. Y. Yang, H. Yu, D. York, Q. Cui, and M. Elstner J Phys Chem A 111 2007 10861 10873
23. D. Mucs Bryce RA Expert opin drug discov 8 2013 268 276
24. R.S. Paton, and J.M. Goodman J Chem Inf Model 49 2009 944 955
25. M. Korth Chem Phys Chem 12 2011 3131 3142
26. S. Grimme J Comput Chem 25 2004 1463 1473
27. S. Grimme, J. Antony, S. Ehrlich, and H. Krieg J Chem Phys 132 2010 154104
28. M. Korth, M. Pitonak, J. Rezac, and P. Hobza J Chem Theory Comput 6 2009 344 352
29. A. Vedani, and D.W. Huhta J Am Chem Soc 112 1990 4759 4767
30. M.E. Foster, and K. Sohlberg J Chem Theory Comput 6 2010 2153 2166
31. J. Rezac, and P. Hobza Chem Phys Lett 506 2011 286 289
32. J. Rezac, K.E. Riley, and P. Hobza J Chem Theory Comput 8 2012 4285 4292
33. A.A. Voityuk Semi-empirical methods: current status and future directions L. Banting, T. Clark, Drug design strategies: computational techniques and applications 2012 RSC Publishing London
34. W. Thiel WIREs Comput Mol Sci 4 2014 145 157
35. M. Gaus, Q. Cui, and M. Elstner WIREs Comput Mol Sci 4 2014 49 61
36. M.E. Foster, and K. Sohlberg Phys Chem Chem Phys 12 2010 307 322
37. M. Korth Chemphyschem 12 2011 3131 3142
38. P. Hobza Acc Chem Res 45 2012 663 672
39. M. Lepsik, J. Rezac, M. Kolar, A. Pecina, P. Hobza, and et al. ChemPlusChem 78 2013 921 931
40. B. Collignon, P.N.M. Hoang, S. Picaud, D. Liotard, M.T. Rayez, and et al. THEOCHEM 772 2006 1 12
41. J.P. McNamara, and I.H. Hillier Phys Chem Chem Phys 9 2007 2362 2370
42. T. Tuttle, and W. Thiel Phys Chem Chem Phys 10 2008 2159 2166
43. J. Rezac, J. Fanfrlik, D. Salahub, and P. Hobza J Chem Theory Comput 5 2009 1749 1760
44. M. Korth, M. Pitonak, J. Rezac, and P. Hobza J Chem Theory Comput 6 2010 344 352
45. Q. Wang, and R.A. Bryce J Chem Theory Comput 5 2009 2206 2211
46. M. Korth J Chem Theory Comput 6 2010 3808 3816
47. J. Rezac, and P. Hobza Chem Phys Lett 506 2011 286 289
48. M.A.A. Ibrahim J Chem Inf Model 51 2011 2549 2559
49. M.A.A. Ibrahim J Phys Chem B 116 2012 3659 3669
50. J. Rezac, and P. Hobza J Chem Theory Comput 8 2012 141 151
51. M.E. Foster, and K. Sohlberg Comp Theor Chem 984 2012 9 12
52. J.J.P. Stewart J Mol Model 19 2013 1 32
53. J.C. Kromann, A.S. Christensen, C. Steinmann, M. Korth, and J.H. Jensen Peer J 2 2014 e449
54. J.G. Brandenburg, M. Hochheim, T. Bredow, and S. Grimme J Phys Chem Lett 5 2014 4275 4284
55. N.A. Anikin, V.L. Bugaenko, M.B. Kuzminskii, and A.S. Mendkovich Russ Chem Bull 61 2012 12 16
56. OPENMOPAC http://www.openmopac.net [Accessed: 2015-01-13]
57. J.D. Carvalho Maia, G.A. Urquiza Carvalho, C.P. Mangueira Jr., S.R. Santana, L.A. Formiga Cabral, and et al. J Chem Theory Comput 8 2012 3072 3081
58. O. Prenosil, M. Pitonak, R. Sedlak, M. Kabelac, and P. Hobza Z Phys Chem 225 2011 553 574
59. J. Rezac, K.E. Riley, and P. Hobza J Chem Theory Comput 8 2012 4285 4292
60. J. Hostas, J. Rezac, and P. Hobza Chem Phys Lett 568 2013 161 166
61. R. Sedlak, T. Janowski, M. Pitonak, J. Rezac, P. Pulay, and et al. J Chem Theory Comput 9 2013 3364 3374
62. M.P. Waller, S. Kumbhar, and J. Yang Chem Phys Chem 15 2014 3218 3225
63. C. Barberot, J.C. Boisson, S. Gerard, H. Khartabil, E. Thiriot, and et al. Comp Theor Chem 1028 2014 7 18
64. P. Mikulskis, S. Genheden, K. Wichmann, and U. Ryde J Comput Chem 33 2012 1179 1189
65. N.D. Yilmazer, and M. Korth J Phys Chem B 117 2013 8075 8084
66. N.D. Yilmazer, P. Heitel, T. Schwabe, and M. Korth J Theor Comput Chem 14 2015 1540001
67. R.E. Bulo, C. Michel, P. Fleurat-Lessard, and P. Sautet J Chem Theory Comput 9 2013 5567 5577
68. A. Marion, G. Monard, M.F. Ruiz-Lopez, and F. Ingrosso J Chem Phys 141 2014 034106
69. X. Wu, W. Thiel, S. Pezeshki, and H. Lin J Chem Theory Comput 9 2013 2672 2686
70. S. Wang, L. MacKay, and G. Lamoureux J Chem Theory Comput 10 2014 2881 2890
71. K.M. Merz Jr. J Chem Theory Comput 6 2010 1769 1776
72. J.C. Faver, M.L. Benson, X. He, B.P. Roberts, B. Wang, and et al. J Chem Theory Comput 7 2011 790 797
73. J.C. Faver, M.L. Benson, X. He, B.P. Roberts, B. Wang, and et al. PLoS One 6 2011 e18868
74. J.C. Faver, W. Yang, and K.M. Merz J Chem Theory Comput 8 2012 3769 3776
75. P. Zhang, L. Fiedler, H.R. Leverentz, D.G. Truhlar, and J. Gao J Chem Theory Comput 7 2011 857 867
76. M. Isegawa, L. Fiedler, H.R. Leverentz, Y. Wang, S. Nachimuthu, and et al. J Chem Theory Comput 9 2013 33 45
77. L. Fiedler, H.R. Leverentz, S. Nachimuthu, J. Friedrich, and D.G. Truhlar J Chem Theory Comput 10 2014 3129 3139
78. R.K. Raju, N.A. Burton, and I.H. Hillier Phys Chem Chem Phys 12 2010 7117 7125
79. H.R. Leverentz, H.W. Qi, and D.G. Truhlar J Chem Theory Comput 9 2013 995 1006
80. K. Todoroki, T. Nakano, H. Watanabe, J.Z. Min, K. Inoue, and et al. Anal Sci 30 2014 865 870
81. T. Kamachi, and K. Yoshizawa Org Lett 16 2014 472 475
82. M. Morales-Toyo, Y.J. Alvarado, J. Restrepo, L. Seijas, R. Atencio, and et al. J Chem Crystallogr 43 2013 544 549
83. N. Nunez-Dallos, A. Reyes, and R. Quevedo Tetrahedron Lett 53 2012 530 534
84. K.M. Pietrusiewicz, A. Flis, V. Ujj, T. Koertvelyesi, L. Drahos, and et al. Heteroat Chem 22 2011 730 736
85. V. Pistara, A. Corsaro, A. Rescifina, G. Catelani, F. D'Andrea, and et al. J Org Chem 78 2013 9444 9449
86. T. Dresselhaus, N.D. Weikart, H.D. Mootz, and M.P. Waller RSC Adv 3 2013 16122 16129
87. C. Enriquez-Victorero, D. Hernandez-Valdes, A.L. Montero-Alejo, A. Durimel, S. Gaspard, and et al. J Mol Graph Model 51 2014 137 148
88. M. Daido, Y. Kawashima, and M. Tachikawa J Comput Chem 34 2013 2403 2411
89. Z. Gengeliczki, M.P. Callahan, M. Kabelac, A.M. Rijs, and M.S. de Vries J Phys Chem A 115 2011 11423 11427
90. A.J. Jimenez, M.-J. Lin, C. Burschka, J. Becker, V. Settels, and et al. Chem Sci 5 2014 608 619
91. Q. Wang, K. Suzuki, U. Nagashima, M. Tachikawa, and S. Yan Chem Phys 419 2013 229 236
92. Q. Wang, K. Suzuki, U. Nagashima, M. Tachikawa, and S. Yan Chem Phys 426 2013 38 47
93. J. Fanfrlik, M. Kolar, M. Kamlar, D. Hurny, F.X. Ruiz, and et al. ACS Chem Biol 8 2013 2484 2492
94. A. Li, H.S. Muddana, and M.K. Gilson J Chem Theory Comput 10 2014 1563 1575
95. O.Y. Borbulevych, J.A. Plumley, R.I. Martin, K.M. Merz Jr., and L.M. Westerhoff Acta Crystallogr Sect D: Biol Crystallogr 70 2014 1233 1247
96. H.S. Muddana, N.V. Sapra, A.T. Fenley, and M.K. Gilson J Chem Phys 138 2013 224504
97. A. Lupan, A.-Z. Kun, F. Carrascoza, and R. Silaghi-Dumitrescu J Mol Model 19 2013 193 203
98. T. Dresselhaus, J. Yang, S. Kumbhar, and M.P. Waller J Chem Theory Comput 9 2013 2137 2149
99. J. Husby, A.K. Todd, J.A. Platts, and S. Neidle Biopolymers 99 2013 989 1005
100. D. Kubota, O.F. Lopes Macedo, G.R. Santana Andrade, L.S. Conegero, L.E. Almeida, and et al. Carbohydr Res 346 2011 2746 2751
101. L. Leclercq, I. Suisse, P. Roussel, and F. Agbossou-Niedercorn J Mol Struct 1010 2012 152 157
102. Y. Xia, X. Wang, Y. Zhang, and B. Luo Comp Theor Chem 967 2011 213 218
103. K. Gavvala, A. Sengupta, and P. Hazra Chemphyschem 14 2013 532 542
104. S. Grimme Chem Eur J 18 2012 9955 9964
105. J. Kessler, M. Jakubek, B. Dolensky, and P. Bour J Comput Chem 33 2012 2310 2317
106. T. Miletic, K. Kyriakos, A. Graovac, and S. Ibric Carbohydr Polym 98 2013 122 131
107. A.J. Mora, L.M. Belandria, E.E. Avila, L.E. Seijas, G.E. Delgado, and et al. Cryst Growth Des 13 2013 1849 1860
108. D. Nachtigallova, A.J.A. Aquino, S. Horn, and H. Lischka Photochem Photobiol Sci 12 2013 1496 1508
109. Q.V. Vuong, K. Siposova, T.T. Nguyen, A. Antosova, L. Balogova, and et al. Biomacromolecules 14 2013 1035 1043
110. M. Zimnicka, A. Troc, M. Ceborska, M. Jakubczak, M. Kolinski, and et al. Anal Chem 86 2014 4249 4255
111. E. Krieg, H. Weissman, E. Shimoni, A.B. On (Ustinoy), and B. Rybtchinski J Am Chem Soc 136 2014 9443 9452
112. L. Leclercq, Q. Lubart, A. Dewilde, J.-M. Aubry, and V. Nardello-Rataj Eur J Pharm Sci 46 2012 336 345
113. H.S. Muddana, and M.K. Gilson J Chem Theory Comput 8 2012 2023 2033
114. H.S. Muddana, A.T. Fenley, D.L. Mobley, and M.K. Gilson J Comput Aided Mol Des 28 2014 305 317
115. H.S. Muddana, J. Yin, N.V. Sapra, A.T. Fenley, and M.K. Gilson J Comput Aided Mol Des 28 2014 463 474
116. F. Avila-Salas, C. Sandoval, J. Caballero, S. Guinez-Molinos, L.S. Santos, and et al. J Phys Chem B 116 2012 2031 2039
117. The SAMPL experiment http://www.eyesopen.com/SAMPL [Accessed: 2015-01-13]
118. M.L. Benson, J.C. Faver, M.N. Ucisik, D.S. Dashti, Z. Zheng, and et al. J Comput Aided Mol Des 26 2012 647 659
119. J. Fanfrlik, A.K. Bronowska, J. Rezac, O. Prenosil, J. Konvalinka, and et al. J Phys Chem B 114 2010 12666 12678
120. P. Dobes, J. Fanfrlik, J. Rezac, M. Otyepka, and P. Hobza J Comput Aided Mol Des 25 2011 223 235
121. A. Jilkova, P. Rezacova, M. Lepsik, M. Horn, J. Vachova, and et al. J Biol Chem 286 2011 35770 35781
122. J. Fanfrlik, P.S. Brahmkshatriya, J. Rezac, A. Jilkova, M. Horn, and et al. J Phys Chem B 117 2013 14973 14982
123. B. Vorlova, D. Nachtigallova, J. Jiraskova-Vanickova, H. Ajani, P. Jansa, and et al. Eur J Med Chem 89 2015 189 197
124. K. Kamel, and A. Kolinski Acta Biochim Pol 58 2011 255 260
125. K. Kamel, and A. Kolinski Acta Biochim Pol 59 2012 653 660
126. P. Fong, J.P. McNamara, I.H. Hillier, and R.A. Bryce J Chem Inf Model 49 2009 913 924
127. X.-L. Pan, W. Liu, and J.-Y. Liu J Phys Chem B 117 2013 484 489
128. J. Pavlicek, J. Ptacek, J. Cerny, Y. Byun, L. Skultetyova, and et al. Bioorg Med Chem Lett 24 2014 2340 2345
129. M. Ahmed, M.M. Sadek, K.A. Abouzid, and F. Wang J Mol Graph Model 44 2013 220 231
130. J.-L. Stigliani, V. Bernardes-Genisson, J. Bernadou, and G. Pratviel Org Biomol Chem 10 2012 6341 6349
131. M.N. Ucisik, Z. Zheng, J.C. Faver, and K.M. Merz J Chem Theory Comput 10 2014 1314 1325
132. B. Temelso, K.A. Alser, A. Gauthier, A.K. Palmer, and G.C. Shields J Phys Chem B 118 2014 4514 4526
133. G. Nagy, B. Gyurcsik, E.A. Hoffmann, and T. Koertvelyesi J Mol Graph Model 29 2011 928 934
134. H. Kruse, M. Havrila, and J. Sponer J Chem Theory Comput 10 2014 2615 2629
135. R. Quevedo, N. Nunez-Dallos, K. Wurst, and A. Duarte-Ruiz J Mol Struct 1029 2012 175 179
136. M. Lukas, V. Meded, A. Vijayaraghavan, L. Song, P.M. Ajayan, and et al. Nat Commun 4 2013 1379
137. B.G. Cousins, A.K. Das, R. Sharma, Y. Li, J.P. McNamara, and et al. Small 5 2009 587 590
138. J.P. McNamara, R. Sharma, M.A. Vincent, I.H. Hillier, and C.A. Morgado Phys Chem Chem Phys 10 2008 128 135
139. P. Chamorro-Posada, J. Vazquez-Cabo, F.M. Sanchez-Arevalo, P. Martin-Ramos, J. Martin-Gil, and et al. J Solid State Chem 219 2014 232 241
140. A. Ramraj, and I.H. Hillier J Chem Inf Model 50 2010 585 588
141. P.T. Robert, and R. Danneau New J Phys 16 2014 013019
142. J. Schrier ACS Appl Mater Interfaces 3 2011 4451 4458
143. M.V. Polynski, and V.P. Ananikov Computational Modeling of Graphene Systems Containing Transition Metal Atoms and Clusters V.P. Ananikov, Understanding Organometallic Reaction Mechanisms and Catalysis 2014 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim
144. A. Ramraj, I.H. Hillier, M.A. Vincent, and N.A. Burton Chem Phys Lett 484 2010 295 298
145. R. Vijayaraj, S.S. Raman, R.M. Kumar, and V. Subramanian J Phys Chem B 114 2010 16574 16583
146. H. Wang, X. Xu, C. Lee, C. Johnson, K. Sohlberg, and et al. J Phys Chem C 116 2012 4442 4448
147. M. Yamada, K. Harada, Y. Maeda, and T. Hasegawa New J Chem 37 2013 3762 3769
148. R.F. Araujo, C.J.R. Silva, M.C. Paiva, M.M. Franco, and M.F. Proenca RSC Adv 3 2013 24535 24542
149. M. Foster, and K. Sohlberg Fullerenes Nanotubes Carbon Nanostruct 20 2012 72 84
150. A. Bende, I. Grosu, and I. Turcu J Phys Chem A 114 2010 12479 12489
151. A. Bende, and I. Turcu Int J Mol Sci 12 2011 3102 3116
152. F. Garcia, R.D. Costa, J. Arago, H.J. Bolink, E. Orti, and et al. Langmuir 30 2014 5957 5964
153. M.R. Molla, D. Gehrig, L. Roy, V. Kamm, A. Paul, and et al. Chem Eur J 20 2014 760 771
154. S. Simpson, A. Van Fleet, and E. Zurek J Chem Educ 90 2013 1528 1532
155. M. Haranczyk, L.-C. Lin, K. Lee, R.L. Martin, J.B. Neaton, and et al. Phys Chem Chem Phys 15 2013 20937 20942
156. R.L. Martin, M.N. Shahrak, J.A. Swisher, C.M. Simon, J.P. Sculley, and et al. J Phys Chem C 117 2013 20037 20042
157. R.L. Martin, C.M. Simon, B. Smit, and M. Haranczyk J Am Chem Soc 136 2014 5006 5022
158. A. Sigal, M. Villarreal, M.I. Rojas, and E.P.M. Leiva Int J Hydrog Energy 39 2014 5899 5905
159. M.A. Vincent, and I.H. Hillier J Chem Inf Model 54 2014 2255 2260
160. S. Conti, and M. Ceccini J Phys Chem C 119 2015 1867 1879
161. M.E. Foster, and K. Sohlberg J Phys Chem A 115 2011 7773 7777
162. E.G. Gordeev, M.V. Polynski, and V.P. Ananikov Phys Chem Chem Phys 15 2013 18815 18821
163. N. Margiotta, C. Marzano, V. Gandin, D. Osella, M. Ravera, and et al. J Med Chem 55 2012 7182 7192
164. R.K. Raju, I.H. Hillier, N.A. Burton, M.A. Vincent, S. Doudou, and et al. Phys Chem Chem Phys 12 2010 7959 7967
165. A. Ramraj, R.K. Raju, Q. Wang, I.H. Hillier, R.A. Bryce, and et al. J Mol Graph Model 29 2010 321 325
166. R. Sharma, J.P. McNamara, R.K. Raju, M.A. Vincent, I.H. Hillier, and et al. Phys Chem Chem Phys 10 2008 2767 2774
167. W. Sun, Y. Bu, and Y. Wang J Comput Chem 33 2012 490 501
168. C.A. Morgado, J.P. McNamara, I.H. Hillier, and N.A. Burton J Chem Theory Comput 3 2007 1656 1664
169. C. Narth, N. Gillet, B. Levy, I. Demachy, and A. de la Lande Can J Chem 91 2013 628 636
170. K. Strutynski, J.A.N.F. Gomes, and M. Melle-Franco J Phys Chem A 118 2014 9561 9956
171. S. Keunchkarian, C.A. Franca, L.G. Gagliardi, and C.B. Castells J Chromatogr A 1298 2013 103 108
172. K.A. Werling, G.R. Hutchison, and D.S. Lambrecht J Phys Chem Lett 4 2013 1365 1370
173. P.J. Amorim Madeira, P.D. Vaz, R.J.N. Bettencourt da Silva, and M.H. Florencio ChemPlusChem 78 2013 1149 1156
174. U.P. Preiss, and M.I. Saleh J Pharm Sci 102 2013 1970 1980
175. D. Rappoport, C.J. Galvin, D.Y. Zubarev, and A. Aspuru-Guzik J Chem Theory Comput 10 2014 897 907
176. A.T. Hagler, E. Huler, and S. Lifson J Am Chem Soc 96 1974 5319 5327
177. K. Wendler, J. Thar, S. Zahn, and B. Kirchner J Phys Chem A 114 2010 9529 9536
178. A. Vedani J Comput Chem 9 1988 269 280
179. Hydrogen-bond-correction-f3 https://github.com/jensengroup/hydrogen-bond-correction-f3 [Accessed: 2015-01-13]
180. M. Kolb, and W. Thiel J Comput Chem 14 1993 775 789
181. W. Weber Ein neues semiempirisches NDDO-Verfahren mit Orthogonalisierungskorrekturen: Entwicklung des Modells, Parametrisierung und Anwendungen (Thesis) 1996 Universitat Zurich
182. W. Weber, and W. Thiel Theor Chem Accounts 103 2000 495 506
183. M. Scholten Semiempirische Verfahren mit Orthogonalisierungskorrekturen: Die OM3 Methode (Thesis) 2003 Heinrich-Heine-Universitat
184. D.N. Laikov J Chem Phys 135 2011 134120
185. K. Govender, J. Gao, and K.J. Naidoo J Chem Theory Comput 10 2014 4694 4707
186. K.K. Govender, and K.J. Naidoo J Chem Theory Comput 10 2014 4708 4717
187. R. Sure, and S. Grimme J Comput Chem 34 2013 1672 1685