References
- Cornell , WD , Cieplak , P Bayly , CI . 1995 . J. Am. Chem. Soc. , 117 : 5179
- MacKerell , AD Jr , Bashford , D Bellott , M . 1998 . J. Phys. Chem. B , 102 : 3586
- Oostenbrink , C , Villa , A Mark , AE . 2004 . J. Comput. Chem. , 25 : 1656
- Kaminski , GA , Friesner , RA Tirado-Rives , J . 2001 . J. Phys. Chem. B , 105 : 6474
- Dal Peraro , M , Spiegel , K Lamoureux , G . 2007 . J. Struct. Biol. , 157 : 444
- Stone , AJ . 1985 . Mol. Phys. , 56 : 1065
- Garmer , DR and Stevens , WJ . 1989 . J. Phys. Chem. , 93 : 8263
- Nakagawa , S and Kosugi , N . 1993 . Chem. Phys. Lett. , 210 : 180
- Le Sueur , CR and Stone , AJ . 1994 . Mol. Phys. , 83 : 293
- Ángyán , JG , Jansen , G Loos , M . 1994 . Chem. Phys. Lett. , 219 : 267
- Celebi , N , Ángyán , JG Dehez , F . 2000 . J. Chem. Phys. , 112 : 2709
- Dehez , F , Chipot , C Millot , C . 2001 . Chem. Phys. Lett. , 338 : 180
- Misquitta , AJ and Stone , AJ . 2006 . J. Chem. Phys. , 124 : 024111
- Ángyán , JG , Chipot , C Dehez , F . 2003 . J. Comput. Chem. , 24 : 997
- Stone , AJ , Hättig , CH Jansen , G . 1996 . Mol. Phys. , 89 : 595
- Chipot , C and Ángyán , JG . 2005 . New J. Chem. , 29 : 411
- Caldwell , JW and Kollman , PA . 1995 . J. Phys. Chem. , 99 : 6208
- Chipot , C . 2003 . J. Comput. Chem. , 24 : 409
- Giese , TJ and York , DM . 2004 . J. Chem. Phys. , 120 : 9903
- Jeziorski , B , Moszynski , R and Szalewicz , K . 1994 . Chem. Rev. , 94 : 1887
- Bukowski , R , Cencek , W Jankowski , P . 2006 . SAPT2006: an ab initio program for many-body symmetry-adapted perturbation theory calculations of intermolecular interaction energies. Sequential and parallel versions , Poland : Department of Physics and Astronomy, University of Delaware, Newark, Delaware 19716 and Department of Chemistry, University of Warsaw, ul. Pasteura 1, 02-093 Warsaw .
- Dehez , F , Soteras , I Luque , FJ . 2007 . J. Chem. Theory Comput. , 3 : 1914
- Gresh , N , Cisneros , GA Darden , TA . 2007 . J. Chem. Theory and Comput. , 3 : 1960
- Stone , AJ , Dullweber , A Engkvist , O . 2002 . Orient, Version 4.5, a program for studying interactions between molecules , Cambridge : University of Cambridge .
- Gordon , MS , Freitag , M Bandyopadhyay , P . 2001 . J. Phys. Chem. A , 105 : 293
- Chipot , C , Maigret , B Rivail , JL . 1992 . J. Phys. Chem. , 96 : 10276
- Ángyán , JG and Chipot , C . 1994 . Int. J. Quantum Chem. , 52 : 17
- Chipot , C , Dehez , F Ángyán , JG . 2001 . J. Phys. Chem. A , 105 : 11505
- Sadlej , AJ . 1988 . Collec. Czech. Chem. Commun. , 53 : 1995
- Frisch , MJ , Trucks , GW Schlegel , HB . 1999 . Gaussian 98, Revision A.7 , Pittsburgh , PA : Gaussian Inc .
- Marquardt , D . 1963 . SIAM J. Appl. Math. , 11 : 431
- Boys , SJ and Bernardi , F . 1970 . Mol. Phys. , 19 : 553
- Tainer , JA , Roberts , VA and Getzoff , ED . 1991 . Curr. Opin. Biotech. , 2 : 582
- Gresh , N and Garmer , DR . 1996 . J. Comp. Chem. , 17 : 1481
- Garmer , DR , Gresh , N and Roques , B-P . 1998 . Proteins: Structure, Function and Genetics , 31 : 42
- Banci , L . 2003 . Curr. Opin. Chem. Biol. , 7 : 143
- Bader , RFW . 1990 . Atoms in Molecules–A Quantum Theory , London : Oxford University Press .
- Gresh , N . 1995 . J. Comp. Chem. , 16 : 856
- Gresh , N , Policar , C and Giessner-Prettre , C . 2002 . J. Phys. Chem. A , 106 : 5660
- Antony , J , Piquemal , J-P and Gresh , N . 2005 . J. Comp. Chem. , 26 : 1131
- Gresh , N , Piquemal , J-P and Kraus , M . 2005 . J. Comp. Chem. , 26 : 1113
- Sakharov , DV and Lim , C . 2005 . J. Am. Chem. Soc. , 127 : 4921
- Harding , MM . 2004 . Acta Crystallogr. Sect. D: Biol. Crystallogr. , 60 : 849
- Freitag , MA , Gordon , MS Jensen , JH . 2000 . J. Chem. Phys. , 112 : 7300
- Stone , AJ . 1996 . The Theory of Intermolecular Forces , Oxford : Clarendon Press .
- Piquemal , JP , Gresh , N and Giessner-Prettre , C . 2003 . J. Phys. Chem A , 107 : 10353
- Masia , M , Probst , M and Rey , R . 2005 . J. Chem. Phys. , 123 : 164505
- Patkowski , K , Jeziorski , B and Szalewicz , K . 2001 . J. Mol. Struct. (Theochem.) , 547 : 293
- Claverie , P . 1978 . Intermolecular Interactions: From Diatomics to Biopolymers , Edited by: Pullman , B . 69 New York : Wiley Interscience .
- Misquitta , AJ and Stone , AJ . 2008 . J. Chem. Theory Comput. , 4 : 7
- Jensen , L , Åstrand , PO Osted , A . 2002 . J. Chem. Phys. , 116 : 4001
- Use was made of the IM-SQRT damping function proposed by Jensen et al. in [51], namely, Equation (16). A damping parameter φp = 0.085 has been determined for the calcium ion
- Piquemal , JP , Perera , L Cisneros , GA . 2006 . J. Chem. Phys. , 125 : 054511
- Halgren , TA . 1992 . J. Am. Chem. Soc. , 114 : 7827
- Thole , BT . 1981 . J. Chem. Phys. , 59 : 341