-
1
-
-
0242696091
-
-
Brandsdal, B. O.; Ö sterberg, F.; Almlöf, M.; Feierberg, I.; Luzhkov, V. B.; Åqvist, J. AdV. Protein Chem. 2003, 66, 123-158.
-
Brandsdal, B. O.; Ö sterberg, F.; Almlöf, M.; Feierberg, I.; Luzhkov, V. B.; Åqvist, J. AdV. Protein Chem. 2003, 66, 123-158.
-
-
-
-
3
-
-
0043040396
-
-
Gohlke, H.; Klebe, G. Angew. Chem., Int. Ed. 2002, 41, 2645-2676.
-
(2002)
Angew. Chem., Int. Ed
, vol.41
, pp. 2645-2676
-
-
Gohlke, H.1
Klebe, G.2
-
4
-
-
0028155689
-
-
Åqvist, J.; Medina, C.; Samuelsson, J. E. Protein Eng. 1994, 7, 385-391.
-
(1994)
Protein Eng
, vol.7
, pp. 385-391
-
-
Åqvist, J.1
Medina, C.2
Samuelsson, J.E.3
-
5
-
-
3042549928
-
-
Almlöf, M.; Brandsdal, B. O.; Åqvist, J. J. Comput. Chem. 2004, 25, 1242-1254.
-
(2004)
J. Comput. Chem
, vol.25
, pp. 1242-1254
-
-
Almlöf, M.1
Brandsdal, B.O.2
Åqvist, J.3
-
6
-
-
34548348687
-
-
Bjelic, S.; Nervall, M.; Gutierrez-de-Teran, H.; Ersmark, K.; Hallberg, A.; Åqvist, J. Cell. Mol. Life Sci. 2007, 64, 2285-2305.
-
(2007)
Cell. Mol. Life Sci
, vol.64
, pp. 2285-2305
-
-
Bjelic, S.1
Nervall, M.2
Gutierrez-de-Teran, H.3
Ersmark, K.4
Hallberg, A.5
Åqvist, J.6
-
7
-
-
33846039881
-
-
Almlöf, M.; Andér, M.; Åqvist, J. Biochemistry 2007, 46, 200-209.
-
(2007)
Biochemistry
, vol.46
, pp. 200-209
-
-
Almlöf, M.1
Andér, M.2
Åqvist, J.3
-
8
-
-
38549144657
-
-
Andér, M.; Luzhkov, V. B.; Åqvist, J. Biophys. J. 2008, 94, 820-831.
-
(2008)
Biophys. J
, vol.94
, pp. 820-831
-
-
Andér, M.1
Luzhkov, V.B.2
Åqvist, J.3
-
11
-
-
33646442795
-
-
Huang, D. Z.; Luthi, U.; Kolb, P.; Cecchini, M.; Barberis, A.; Caflisch, A. J. Am. Chem. Soc. 2006, 128, 5436-5443.
-
(2006)
J. Am. Chem. Soc
, vol.128
, pp. 5436-5443
-
-
Huang, D.Z.1
Luthi, U.2
Kolb, P.3
Cecchini, M.4
Barberis, A.5
Caflisch, A.6
-
12
-
-
41649096077
-
-
Kolb, P.; Huang, D.; Dey, F.; Caflisch, A. J. Med. Chem. 2008, 51, 1179-1188.
-
(2008)
J. Med. Chem
, vol.51
, pp. 1179-1188
-
-
Kolb, P.1
Huang, D.2
Dey, F.3
Caflisch, A.4
-
13
-
-
3142707941
-
-
Udier-Blagovic, M.; De Tirado, P. M.; Pearlman, S. A.; Jorgensen, W. L. J. Comput. Chem. 2004, 25, 1322-1332.
-
(2004)
J. Comput. Chem
, vol.25
, pp. 1322-1332
-
-
Udier-Blagovic, M.1
De Tirado, P.M.2
Pearlman, S.A.3
Jorgensen, W.L.4
-
14
-
-
33947397110
-
-
Mobley, D. L.; Dumont, E.; Chodera, J. D.; Dill, K. A. J. Phys. Chem. B 2007, 111, 2242-2254.
-
(2007)
J. Phys. Chem. B
, vol.111
, pp. 2242-2254
-
-
Mobley, D.L.1
Dumont, E.2
Chodera, J.D.3
Dill, K.A.4
-
16
-
-
36148995600
-
-
Reed, A. E.; Weinstock, R. B.; Weinhold, F. J. Chem. Phys. 1985, 83, 735-746.
-
(1985)
J. Chem. Phys
, vol.83
, pp. 735-746
-
-
Reed, A.E.1
Weinstock, R.B.2
Weinhold, F.3
-
17
-
-
84986513726
-
-
Bieglerkonig, F. W.; Bader, R. F. W.; Tang, T. H. J. Comput. Chem. 1982, 3, 317-328.
-
(1982)
J. Comput. Chem
, vol.3
, pp. 317-328
-
-
Bieglerkonig, F.W.1
Bader, R.F.W.2
Tang, T.H.3
-
18
-
-
0000783951
-
-
Bieglerkonig, F. W.; Nguyendang, T. T.; Tal, Y.; Bader, R. F. W.; Duke, A. J. J. Phys. B: At., Mol. Opt. Phys. 1981, 14, 2739-2751.
-
(1981)
J. Phys. B: At., Mol. Opt. Phys
, vol.14
, pp. 2739-2751
-
-
Bieglerkonig, F.W.1
Nguyendang, T.T.2
Tal, Y.3
Bader, R.F.W.4
Duke, A.J.5
-
21
-
-
0029248338
-
-
Storer, J. W.; Giesen, D. J.; Cramer, C. J.; Truhlar, D. G. J. Comput.-Aided Mol. Des. 1995, 9, 87-110.
-
(1995)
J. Comput.-Aided Mol. Des
, vol.9
, pp. 87-110
-
-
Storer, J.W.1
Giesen, D.J.2
Cramer, C.J.3
Truhlar, D.G.4
-
22
-
-
0344686476
-
-
Gilson, M. K.; Gilson, H. S. R.; Potter, M. J. J. Chem. Inf. Comput. Sci. 2003, 43, 1982-1997.
-
(2003)
J. Chem. Inf. Comput. Sci
, vol.43
, pp. 1982-1997
-
-
Gilson, M.K.1
Gilson, H.S.R.2
Potter, M.J.3
-
24
-
-
42949174603
-
-
Carlsson, J.; Boukharta, L.; Åqvist, J. J. Med. Chem. 2008, 51, 2648-2656.
-
(2008)
J. Med. Chem
, vol.51
, pp. 2648-2656
-
-
Carlsson, J.1
Boukharta, L.2
Åqvist, J.3
-
25
-
-
20144370682
-
-
Benjahad, A.; Croisy, M.; Monneret, C.; Bisagni, E.; Mabire, D.; Coupa, S.; Poncelet, A.; Csoka, I.; Guillemont, J.; Meyer, C.; Andries, K.; Pauwels, R.; de Bethune, M. P.; Himmel, D. M.; Das, K.; Arnold, E.; Nguyen, C. H.; Grierson, D. S. J. Med. Chem. 2005, 48, 1948-1964.
-
(2005)
J. Med. Chem
, vol.48
, pp. 1948-1964
-
-
Benjahad, A.1
Croisy, M.2
Monneret, C.3
Bisagni, E.4
Mabire, D.5
Coupa, S.6
Poncelet, A.7
Csoka, I.8
Guillemont, J.9
Meyer, C.10
Andries, K.11
Pauwels, R.12
de Bethune, M.P.13
Himmel, D.M.14
Das, K.15
Arnold, E.16
Nguyen, C.H.17
Grierson, D.S.18
-
26
-
-
28144445329
-
-
Himmel, D. M.; Das, K.; Clark, A. D.; Hughes, S. H.; Benjahad, A.; Oumouch, S.; Guillemont, J.; Coupa, S.; Poncelet, A.; Csoka, I.; Meyer, C.; Andries, K.; Nguyen, C. H.; Grierson, D. S.; Arnold, E. J. Med. Chem. 2005, 48, 7582.
-
(2005)
J. Med. Chem
, vol.48
, pp. 7582
-
-
Himmel, D.M.1
Das, K.2
Clark, A.D.3
Hughes, S.H.4
Benjahad, A.5
Oumouch, S.6
Guillemont, J.7
Coupa, S.8
Poncelet, A.9
Csoka, I.10
Meyer, C.11
Andries, K.12
Nguyen, C.H.13
Grierson, D.S.14
Arnold, E.15
-
27
-
-
0031552362
-
-
Jones, G.; Willett, P.; Glen, R. C.; Leach, A. R.; Taylor, R. J. Mol. Biol. 1997, 267, 727-748.
-
(1997)
J. Mol. Biol
, vol.267
, pp. 727-748
-
-
Jones, G.1
Willett, P.2
Glen, R.C.3
Leach, A.R.4
Taylor, R.5
-
28
-
-
0032232405
-
-
Marelius, J.; Kolmodin, K.; Feierberg, I.; Åqvist, J. J. Mol. Graphics Modell. 1998, 16, 213-225.
-
(1998)
J. Mol. Graphics Modell
, vol.16
, pp. 213-225
-
-
Marelius, J.1
Kolmodin, K.2
Feierberg, I.3
Åqvist, J.4
-
29
-
-
0029912748
-
-
Jorgensen, W. L.; Maxwell, D. S.; TiradoRives, J. J. Am. Chem. Soc. 1996, 118, 11225-11236.
-
(1996)
J. Am. Chem. Soc
, vol.118
, pp. 11225-11236
-
-
Jorgensen, W.L.1
Maxwell, D.S.2
TiradoRives, J.3
-
30
-
-
0004016501
-
-
Jorgensen, W.; Chandrasekhar, J.; Madura, J.; Rw, I.; Klein, M. J. Chem. Phys. 1983, 79, 926-935.
-
(1983)
J. Chem. Phys
, vol.79
, pp. 926-935
-
-
Jorgensen, W.1
Chandrasekhar, J.2
Madura, J.3
Rw, I.4
Klein, M.5
-
31
-
-
33646940952
-
-
Ryckaert, J. P.; Ciccotti, G.; Berendsen, H. J. C. J. Comput. Phys. 1977, 23, 327-341.
-
(1977)
J. Comput. Phys
, vol.23
, pp. 327-341
-
-
Ryckaert, J.P.1
Ciccotti, G.2
Berendsen, H.J.C.3
-
35
-
-
0031637651
-
-
Hansson, T.; Marelius, J.; Åqvist, J. J. Comput.-Aided Mol. Des. 1998, 12, 27-35.
-
(1998)
J. Comput.-Aided Mol. Des
, vol.12
, pp. 27-35
-
-
Hansson, T.1
Marelius, J.2
Åqvist, J.3
-
36
-
-
0037721153
-
-
Luthi, H. P.; Ammeter, J. H.; Almlof, J.; Faegri, K. J. Chem. Phys. 1982, 77, 2002-2009.
-
(1982)
J. Chem. Phys
, vol.77
, pp. 2002-2009
-
-
Luthi, H.P.1
Ammeter, J.H.2
Almlof, J.3
Faegri, K.4
-
42
-
-
84986492477
-
-
Besler, B. H.; Merz, K. M.; Kollman, P. A. J. Comput. Chem. 1990, 11, 431-439.
-
(1990)
J. Comput. Chem
, vol.11
, pp. 431-439
-
-
Besler, B.H.1
Merz, K.M.2
Kollman, P.A.3
-
44
-
-
3042524904
-
-
Bayly, C. I.; Cieplak, P.; Cornell, W. D.; Kollman, P. A. J. Phys. Chem. 1993, 97, 10269-10280.
-
(1993)
J. Phys. Chem
, vol.97
, pp. 10269-10280
-
-
Bayly, C.I.1
Cieplak, P.2
Cornell, W.D.3
Kollman, P.A.4
-
45
-
-
0001216964
-
-
Cornell, W. D.; Cieplak, P.; Bayly, C. I.; Gould, I. R.; Merz, K. M.; Ferguson, D. M.; Spellmeyer, D. C.; Fox, T.; Caldwell, J. W.; Kollman, P. A. J. Am. Chem. Soc. 1996, 118, 2309-2309.
-
(1996)
J. Am. Chem. Soc
, vol.118
, pp. 2309-2309
-
-
Cornell, W.D.1
Cieplak, P.2
Bayly, C.I.3
Gould, I.R.4
Merz, K.M.5
Ferguson, D.M.6
Spellmeyer, D.C.7
Fox, T.8
Caldwell, J.W.9
Kollman, P.A.10
-
46
-
-
0001398008
-
-
Wang, J. M.; Cieplak, P.; Kollman, P. A. J. Comput. Chem. 2000, 21, 1049-1074.
-
(2000)
J. Comput. Chem
, vol.21
, pp. 1049-1074
-
-
Wang, J.M.1
Cieplak, P.2
Kollman, P.A.3
-
47
-
-
0842341771
-
-
Dewar, M. J. S.; Zoebisch, E. G.; Healy, E. F.; Stewart, J. J. P. J. Am. Chem. Soc. 1985, 107, 3902-3909.
-
(1985)
J. Am. Chem. Soc
, vol.107
, pp. 3902-3909
-
-
Dewar, M.J.S.1
Zoebisch, E.G.2
Healy, E.F.3
Stewart, J.J.P.4
-
50
-
-
33947488191
-
-
Hinze, J.; Whitehead, M. A.; Jaffe, H. H. J. Am. Chem. Soc. 1963, 85, 148.
-
(1963)
J. Am. Chem. Soc
, vol.85
, pp. 148
-
-
Hinze, J.1
Whitehead, M.A.2
Jaffe, H.H.3
-
54
-
-
0345491105
-
-
Lee, C. T.; Yang, W. T.; Parr, R. G. Phys. ReV. B 1988, 37, 785-789.
-
(1988)
Phys. ReV. B
, vol.37
, pp. 785-789
-
-
Lee, C.T.1
Yang, W.T.2
Parr, R.G.3
-
55
-
-
0038596731
-
-
Miehlich, B.; Savin, A.; Stoll, H.; Preuss, H. Chem. Phys. Lett. 1989, 157, 200-206.
-
(1989)
Chem. Phys. Lett
, vol.157
, pp. 200-206
-
-
Miehlich, B.1
Savin, A.2
Stoll, H.3
Preuss, H.4
-
56
-
-
36549091139
-
-
Frisch, M. J.; Pople, J. A.; Binkley, J. S. J. Chem. Phys. 1984, 80, 3265-3269.
-
(1984)
J. Chem. Phys
, vol.80
, pp. 3265-3269
-
-
Frisch, M.J.1
Pople, J.A.2
Binkley, J.S.3
-
57
-
-
15744375697
-
-
Gaussian Inc, Wallingford, CT
-
Gaussian 03, reVision C.02; Gaussian Inc.: Wallingford, CT, 2004.
-
(2004)
Gaussian 03, reVision C.02
-
-
-
58
-
-
84962438674
-
-
Department of Chemistry, McMaster University: Hamilton, Ontario, Canada
-
AIMPAC, Version 94; Department of Chemistry, McMaster University: Hamilton, Ontario, Canada, 1994.
-
(1994)
AIMPAC, Version 94
-
-
-
59
-
-
84962434960
-
-
University of California: San Fransisco, CA
-
AmberTools, 1.2; University of California: San Fransisco, CA, 2008.
-
(2008)
AmberTools, 1.2
-
-
-
60
-
-
23444454552
-
-
Case, D. A.; Cheatham, T. E., III; Darden, T.; Gohlke, H.; Luo, R.; Merz, K. M. J.; Onufriev, A.; Simmerling, C.; Wang, B.; Woods, R. J. J. Comput. Chem. 2005, 26, 1668.
-
(2005)
J. Comput. Chem
, vol.26
, pp. 1668
-
-
Case, D.A.1
Cheatham III, T.E.2
Darden, T.3
Gohlke, H.4
Luo, R.5
Merz, K.M.J.6
Onufriev, A.7
Simmerling, C.8
Wang, B.9
Woods, R.J.10
-
61
-
-
84962429563
-
-
AMSOL, Version 7.0; University of Minnesota: Minneapolis, MN, 2003
-
AMSOL, Version 7.0; University of Minnesota: Minneapolis, MN, 2003.
-
-
-
-
62
-
-
84962429560
-
-
VeraChem LLC: Germantown, MD
-
Vcharge, 1.0; VeraChem LLC: Germantown, MD, 2004.
-
(2004)
Vcharge, 1.0
-
-
-
63
-
-
84962434941
-
-
Pugh, D. Electric multipoles, polarizabilities and hyperpolarizabilities In Chemical Modelling: Applications and Theory; Hinchliffe, A., Ed.; RSC: Cambridge, U.K., 2000; 1, pp 1-37.
-
Pugh, D. Electric multipoles, polarizabilities and hyperpolarizabilities In Chemical Modelling: Applications and Theory; Hinchliffe, A., Ed.; RSC: Cambridge, U.K., 2000; Vol. 1, pp 1-37.
-
-
-
-
64
-
-
84962429550
-
Vibrational infrared and and Raman spectra
-
1st ed, Van Nostrand: New York, NY
-
HerzbergG. Vibrational infrared and and Raman spectra. In Infrared and Raman spectra of polyatomic molecules; 1st ed.; Van Nostrand: New York, NY 1945; pp 239-269.
-
(1945)
Infrared and Raman spectra of polyatomic molecules
, pp. 239-269
-
-
HerzbergG1
-
65
-
-
84946893847
-
-
Miertus, S.; Scrocco, E.; Tomasi, J. Chem. Phys. 1981, 55, 117-129.
-
(1981)
Chem. Phys
, vol.55
, pp. 117-129
-
-
Miertus, S.1
Scrocco, E.2
Tomasi, J.3
-
67
-
-
84961980743
-
-
Klamt, A.; Schüürmann, G. J. Chem. Soc., Perkin Trans. 2 1993, 799, 805.
-
(1993)
J. Chem. Soc., Perkin Trans. 2
, vol.799
, pp. 805
-
-
Klamt, A.1
Schüürmann, G.2
-
69
-
-
84962349001
-
-
Cossi, M.; Rega, N.; Scalmani, G.; Barone, V. J. Comput. Chem. 2003, 24, 669-681.
-
(2003)
J. Comput. Chem
, vol.24
, pp. 669-681
-
-
Cossi, M.1
Rega, N.2
Scalmani, G.3
Barone, V.4
-
70
-
-
0003800202
-
-
white papers, accessed Aug 11, 2007
-
Ochterski, J. Vibrational analysis in Gaussian, 1999. Gaussian white papers. http://www.gaussian.com/g-whitepap/vib.htm (accessed Aug 11, 2007).
-
(1999)
Vibrational analysis in Gaussian
-
-
Ochterski, J.1
-
71
-
-
84962464093
-
The measurement of rank correlation
-
1st ed, Charles Griffin and Co, London, U.K
-
Kendall, M. G. The measurement of rank correlation. In Rank Correlation Methods; 1st ed.; Charles Griffin and Co.: London, U.K., 1948; pp 8-10.
-
(1948)
Rank Correlation Methods
, pp. 8-10
-
-
Kendall, M.G.1
-
72
-
-
34249092941
-
-
Seifert, M. H. J.; Kraus, J.; Kramer, B. Curr. Opin. Drug DiscoVery DeV. 2007, 10, 298-307.
-
(2007)
Curr. Opin. Drug DiscoVery DeV
, vol.10
, pp. 298-307
-
-
Seifert, M.H.J.1
Kraus, J.2
Kramer, B.3
-
76
-
-
33745794514
-
-
Illingworth, C. J. R.; Gooding, S. R.; Winn, P. J.; Jones, G. A.; Ferenczy, G. G.; Reynolds, C. A. J. Phys. Chem. A 2006, 110, 6487-6497.
-
(2006)
J. Phys. Chem. A
, vol.110
, pp. 6487-6497
-
-
Illingworth, C.J.R.1
Gooding, S.R.2
Winn, P.J.3
Jones, G.A.4
Ferenczy, G.G.5
Reynolds, C.A.6
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