Theoretical Prediction of Hydrogen Bond Strength for Use in Molecular Modeling

Pauling L., 1939, The Nature of the Chemical Bond

Martin T. W., 1999, Nat. Struct. Biol., 6, 403, 10.1038/8195

Huggins M. L., 1971, Angew. Chem., Int. Ed. Engl., 10, 147, 10.1002/anie.197101471

Pauling L., 1951, Proc. Natl. Acad. Sci. U.S.A., 37, 205, 10.1073/pnas.37.4.205

Kubinyi H., 2001, Pharmacokinetic optimization in drug research: biological, physicochemical, and computational strategies, 513, 10.1002/9783906390437.ch28

Ladbury J. E., 2001, Thermochim. Acta, 380, 209, 10.1016/S0040-6031(01)00674-8

Freire E., 2008, Drug Disovery Today, 13, 869, 10.1016/j.drudis.2008.07.005

Velazquez-Campoy A., 2001, J. Cell. Biochem. Suppl., 37, 82, 10.1002/jcb.10068

Reynisson J., 2004, Journal of Comput.-Aided Mol. Des., 18, 421, 10.1007/s10822-004-3741-7

Homans S. W., 2007, Drug Discovery Today, 12, 534, 10.1016/j.drudis.2007.05.004

Teague S. J., 2003, Nature Reviews, 2, 527

Davis A. M., 1999, Angew. Chem., Int. Ed. Engl., 28, 736, 10.1002/(SICI)1521-3773(19990315)38:6<736::AID-ANIE736>3.0.CO;2-R

Böhm H.-J., 1996, Angew. Chem., Int. Ed. Engl., 35, 2588, 10.1002/anie.199625881

Ahn D.-S., 2003, J. Phys. Chem. A, 107, 131, 10.1021/jp021519f

Bryantsev V. S., 2005, Org. Lett., 2005, 5031, 10.1021/ol0520119

Hao M. H., 2006, J. Chem. Theory Comput., 2, 863, 10.1021/ct0600262

Abraham M. H., 1989, J. Chem. Soc., Perkin Trans. II, 1355, 10.1039/p29890001355

Kenny P. W., 2009, J. Chem. Inf. Model., 49, 1234, 10.1021/ci9000234

Schwöbel J., 2008, J. Comput. Chem., 30, 1454, 10.1002/jcc.21166

Schwöbel J., 2009, J. Chem. Inf. Model., 49, 956, 10.1021/ci900040z

Reynisson J., 2002, Phys. Chem. Chem. Phys., 4, 5353, 10.1039/B206342E

Koch W., 2001, A chemist’s guide to Density Functional Theory, 2, 217, 10.1002/3527600043.ch12

Guerra C. F., 2000, J. Am. Chem. Soc., 122, 4117, 10.1021/ja993262d

Konè M., 2005, J. Phys. Chem. A, 109, 11907, 10.1021/jp054173s

Garza J., 2005, J. Phys. Chem. A, 109, 643, 10.1021/jp046492+

Daza M. C., 1999, J. Chem. Phys., 110, 11807

Smallwood C. J., 1997, J. Am. Chem. Soc., 119, 11277, 10.1021/ja972517p

Paton R. S., 2009, J. Chem. Inf. Model., 49, 944, 10.1021/ci900009f

Ziegler T., 1991, Chem. Rev., 91, 651, 10.1021/cr00005a001

Kohn W., 1996, J. Phys. Chem., 100, 12974, 10.1021/jp960669l

Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A.Gaussian 03, Revision C.02;Gaussian, Inc.:Wallingford, CT, 2004.

Senent M. L., 2001, Int. J. Quantum Chem., 82, 282, 10.1002/qua.1030

Jensen F., 1999, Introduction to Computational Chemistry, 1, 150

Boys S. F., 1970, Mol. Phys., 19, 553, 10.1080/00268977000101561

Senent M. L., 1993, J. Chem. Phys., 98, 4728, 10.1063/1.465106

MOE Molecular Operating Environment, Version 2006.08;Chemical Computing Group:Montreal, Canada, 2006.

Liao M.-S., 2003, J. Comput. Chem., 24, 623, 10.1002/jcc.10226

Adamo C., 1998, J. Chem. Phys., 108, 664, 10.1063/1.475428

Leach A. R., 2001, Molecular Modelling Principles and Applications, 2, 108

Hansch, C.; Leo, A.InExploring QSAR; Fundamentals and Applications in Chemistry and Biology,1sted.ACS Professional Reference Book:Washington, DC, 1995; Vol.1, p7.

Liedl K. R., 1998, J. Chem. Phys., 108, 3199, 10.1063/1.475715

Liedl K. R., 1998, J. Phys. Chem. A, 102, 1832, 10.1021/jp972697p