-
1
-
-
0022569531
-
Domagk and the Development of the Sulphonamides
-
Otten, H. Domagk And The Development Of The Sulphonamides J. Antimicrob. Chemother. 1986, 17, 689-690 10.1093/jac/17.6.689
-
(1986)
J. Antimicrob. Chemother.
, vol.17
, pp. 689-690
-
-
Otten, H.1
-
2
-
-
33750935667
-
Therapeutic Potential of Sulfamides As Enzyme Inhibitors
-
Winum, J.-Y.; Scozzafava, A.; Montero, J.-L.; Supuran, C. T. Therapeutic Potential Of Sulfamides As Enzyme Inhibitors Med. Res. Rev. 2006, 26, 767-792 10.1002/med.20068
-
(2006)
Med. Res. Rev.
, vol.26
, pp. 767-792
-
-
Winum, J.-Y.1
Scozzafava, A.2
Montero, J.-L.3
Supuran, C.T.4
-
3
-
-
0037103151
-
Nonaromatic Sulfonamide Group As An Ideal Anchor for Potent Human Carbonic Anhydrase Inhibitors: Role of Hydrogen-Bonding Networks in Ligand Binding and Drug Design
-
Abbate, F.; Supuran, C. T.; Scozzafava, A.; Orioli, P.; Stubbs, M. T.; Klebe, G. Nonaromatic Sulfonamide Group As An Ideal Anchor For Potent Human Carbonic Anhydrase Inhibitors: Role Of Hydrogen-Bonding Networks In Ligand Binding And Drug Design J. Med. Chem. 2002, 45, 3583-3587 10.1021/jm011131t
-
(2002)
J. Med. Chem.
, vol.45
, pp. 3583-3587
-
-
Abbate, F.1
Supuran, C.T.2
Scozzafava, A.3
Orioli, P.4
Stubbs, M.T.5
Klebe, G.6
-
4
-
-
84878067755
-
Anticancer Carbonic Anhydrase Inhibitors: A Patent Review (2008 - 2013)
-
Monti, S. M.; Supuran, C. T.; De Simone, G. Anticancer Carbonic Anhydrase Inhibitors: A Patent Review (2008-2013) Expert Opin. Ther. Pat. 2013, 23, 737-749 10.1517/13543776.2013.798648
-
(2013)
Expert Opin. Ther. Pat.
, vol.23
, pp. 737-749
-
-
Monti, S.M.1
Supuran, C.T.2
De Simone, G.3
-
5
-
-
34248659399
-
Carbonic Anhydrases As Targets for Medicinal Chemistry
-
Supuran, C. T.; Scozzafava, A. Carbonic Anhydrases As Targets For Medicinal Chemistry Bioorg. Med. Chem. 2007, 15, 4336-4350 10.1016/j.bmc.2007.04.020
-
(2007)
Bioorg. Med. Chem.
, vol.15
, pp. 4336-4350
-
-
Supuran, C.T.1
Scozzafava, A.2
-
6
-
-
84973580918
-
-
accessed 10/23/
-
zinc.docking.org accessed 10/23/ 2015.
-
(2015)
-
-
-
7
-
-
0000238333
-
Molecular Mechanics Calculations (MM3) on Sulfones
-
Allinger, N. L.; Fan, Y. Molecular Mechanics Calculations (MM3) On Sulfones J. Comput. Chem. 1993, 14, 655-666 10.1002/jcc.540140605
-
(1993)
J. Comput. Chem.
, vol.14
, pp. 655-666
-
-
Allinger, N.L.1
Fan, Y.2
-
8
-
-
0001618043
-
A Molecular Mechanics Valence Force Field for Sulfonamides Derived by Ab Initio Methods J
-
Nicholas, J. B.; Vance, R.; Martin, E.; Burke, B. J.; Hopfinger, A. A Molecular Mechanics Valence Force Field For Sulfonamides Derived By Ab Initio Methods J J. Phys. Chem. 1991, 95, 9803-9811 10.1021/j100177a038
-
(1991)
J. Phys. Chem.
, vol.95
, pp. 9803-9811
-
-
Nicholas, J.B.1
Vance, R.2
Martin, E.3
Burke, B.J.4
Hopfinger, A.5
-
9
-
-
84867744859
-
Extension of the CHARMM General Force Field to Sulfonyl-Containing Compounds and Its Utility in Biomolecular Simulations
-
Yu, W.; He, X.; Vanommeslaeghe, K.; MacKerell, A. D. Extension Of The CHARMM General Force Field To Sulfonyl-Containing Compounds And Its Utility In Biomolecular Simulations J. Comput. Chem. 2012, 33, 2451-2468 10.1002/jcc.23067
-
(2012)
J. Comput. Chem.
, vol.33
, pp. 2451-2468
-
-
Yu, W.1
He, X.2
Vanommeslaeghe, K.3
MacKerell, A.D.4
-
10
-
-
0012146076
-
Theoretical Studies of the Sulfenate-Sulfoxide Rearrangement
-
Amaudrut, J.; Pasto, D. J.; Wiest, O. Theoretical Studies Of The Sulfenate-Sulfoxide Rearrangement J. Org. Chem. 1998, 63, 6061-6064 10.1021/jo980547k
-
(1998)
J. Org. Chem.
, vol.63
, pp. 6061-6064
-
-
Amaudrut, J.1
Pasto, D.J.2
Wiest, O.3
-
11
-
-
0042587772
-
On the Constitution of Dimethylsulfoxide
-
Wolfe, S.; Schlegel, H. B. On The Constitution Of Dimethylsulfoxide Gaz. Chim. Ital. 1990, 120, 285-290
-
(1990)
Gaz. Chim. Ital.
, vol.120
, pp. 285-290
-
-
Wolfe, S.1
Schlegel, H.B.2
-
12
-
-
44949167881
-
Molecular Structure and Conformations of Para-Methylbenzene Sulfonamide and Ortho -Methylbenzene Sulfonamide: A Gas Electron Diffraction and Quantum Chemical Calculations Study
-
Petrov, V. M.; Girichev, G. V.; Oberhammer, H.; Petrova, V. N.; Giricheva, N. I.; Bardina, A. V.; Ivanov, S. N. Molecular Structure And Conformations Of Para-Methylbenzene Sulfonamide And Ortho -Methylbenzene Sulfonamide: A Gas Electron Diffraction And Quantum Chemical Calculations Study J. Phys. Chem. A 2008, 112, 2969-2976 10.1021/jp710532z
-
(2008)
J. Phys. Chem. A
, vol.112
, pp. 2969-2976
-
-
Petrov, V.M.1
Girichev, G.V.2
Oberhammer, H.3
Petrova, V.N.4
Giricheva, N.I.5
Bardina, A.V.6
Ivanov, S.N.7
-
13
-
-
0001448246
-
A Molecular Orbital Study of the Conformation (Inversion and Rotational barriers) and Electronic Properties of Sulfamide
-
Mó, O.; Paz, J. L. G. D.; Yáñez, M.; Alkorta, I.; Elguero, J.; Goya, P.; Rozas, I. A Molecular Orbital Study Of The Conformation (Inversion And Rotational barriers) And Electronic Properties Of Sulfamide Can. J. Chem. 1989, 67, 2227-2236 10.1139/v89-347
-
(1989)
Can. J. Chem.
, vol.67
, pp. 2227-2236
-
-
Mó, O.1
Paz, J.L.G.D.2
Yáñez, M.3
Alkorta, I.4
Elguero, J.5
Goya, P.6
Rozas, I.7
-
14
-
-
84973530682
-
-
version 8.3; Schrödinger, LLC: New York, NY
-
Jaguar, version 8.3; Schrödinger, LLC: New York, NY, 2014.
-
(2014)
Jaguar
-
-
-
15
-
-
70450206724
-
-
revision D.01; Gaussian Inc. Wallingford, CT
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; et al., Gaussian 09, revision D.01; Gaussian Inc.: Wallingford, CT, 2009.
-
(2009)
Gaussian 09
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Scalmani, G.7
Barone, V.8
Mennucci, B.9
Petersson, G.A.10
Nakatsuji, H.11
-
16
-
-
84877714649
-
-
Theoretical Chemistry Institute, University of Wisconsin: Madison, WI
-
Glendening, E. D.; Badenhoop, J. K.; Reed, A. E.; Carpenter, J. E.; Bohmann, J. A.; Morales, C. M.; Landis, C. R.; Weinhold, F. NBO 6.0; Theoretical Chemistry Institute, University of Wisconsin: Madison, WI, 2013.
-
(2013)
NBO 6.0
-
-
Glendening, E.D.1
Badenhoop, J.K.2
Reed, A.E.3
Carpenter, J.E.4
Bohmann, J.A.5
Morales, C.M.6
Landis, C.R.7
Weinhold, F.8
-
17
-
-
3042524904
-
A Well-Behaved Electrostatic Potential Based Method Using Charge Restraints for Deriving Atomic Charges: The RESP Model
-
Bayly, C. I.; Cieplak, P.; Cornell, W.; Kollman, P. A. A Well-Behaved Electrostatic Potential Based Method Using Charge Restraints For Deriving Atomic Charges: The RESP Model J. Phys. Chem. 1993, 97, 10269-10280 10.1021/j100142a004
-
(1993)
J. Phys. Chem.
, vol.97
, pp. 10269-10280
-
-
Bayly, C.I.1
Cieplak, P.2
Cornell, W.3
Kollman, P.A.4
-
18
-
-
58149149641
-
Development of A Q2MM Force Field for the Asymmetric Rhodium Catalyzed Hydrogenation of Enamides
-
Donoghue, P. J.; Helquist, P.; Norrby, P.-O.; Wiest, O. Development Of A Q2MM Force Field For The Asymmetric Rhodium Catalyzed Hydrogenation Of Enamides J. Chem. Theory Comput. 2008, 4, 1313-1323 10.1021/ct800132a
-
(2008)
J. Chem. Theory Comput.
, vol.4
, pp. 1313-1323
-
-
Donoghue, P.J.1
Helquist, P.2
Norrby, P.-O.3
Wiest, O.4
-
19
-
-
62849094142
-
Prediction of Enantioselectivity in Rhodium Ctalyzed Hydrogenations
-
Donoghue, P. J.; Helquist, P.; Norrby, P.-O.; Wiest, O. Prediction Of Enantioselectivity In Rhodium Ctalyzed Hydrogenations J. Am. Chem. Soc. 2009, 131, 410-411 10.1021/ja806246h
-
(2009)
J. Am. Chem. Soc.
, vol.131
, pp. 410-411
-
-
Donoghue, P.J.1
Helquist, P.2
Norrby, P.-O.3
Wiest, O.4
-
20
-
-
84971281290
-
Prediction of Stereochemistry Using Q2MM
-
DOI
-
Hansen, E.; Rosales, A. R.; Tutkowski, B.; Norrby, P.-O.; Wiest, O. Prediction Of Stereochemistry Using Q2MM. Acc. Chem. Res. 2016, 49, DOI: 10.1021/acs.accounts.6b00037.
-
(2016)
Acc. Chem. Res.
, vol.49
-
-
Hansen, E.1
Rosales, A.R.2
Tutkowski, B.3
Norrby, P.-O.4
Wiest, O.5
-
21
-
-
0037292251
-
Transition States from Empirical Force Fields
-
Jensen, F.; Norrby, P.-O. Transition States From Empirical Force Fields Theor. Chem. Acc. 2003, 109, 1-7 10.1007/s00214-002-0382-6
-
(2003)
Theor. Chem. Acc.
, vol.109
, pp. 1-7
-
-
Jensen, F.1
Norrby, P.-O.2
-
22
-
-
84902127156
-
Stereoselectivity in Asymmetric Catalysis: The Case of Ruthenium-Catalyzed Ketone Hydrogenation
-
Limé, E.; Lundholm, M. D.; Forbes, A.; Wiest, O.; Helquist, P.; Norrby, P.-O. Stereoselectivity In Asymmetric Catalysis: The Case Of Ruthenium-Catalyzed Ketone Hydrogenation J. Chem. Theory Comput. 2014, 10, 2427-2435 10.1021/ct500178w
-
(2014)
J. Chem. Theory Comput.
, vol.10
, pp. 2427-2435
-
-
Limé, E.1
Lundholm, M.D.2
Forbes, A.3
Wiest, O.4
Helquist, P.5
Norrby, P.-O.6
-
23
-
-
84920847130
-
Improving the Q2MM Method for Transition State Force Field Modeling
-
Limé, E.; Norrby, P.-O. Improving The Q2MM Method For Transition State Force Field Modeling J. Comput. Chem. 2015, 36, 244-250 10.1002/jcc.23797
-
(2015)
J. Comput. Chem.
, vol.36
, pp. 244-250
-
-
Limé, E.1
Norrby, P.-O.2
-
24
-
-
77956400192
-
Application of Q2MM to Stereoselective Reactions
-
Lill, S. O. N.; Forbes, A.; Donoghue, P.; Verdolino, V.; Wiest, O.; Rydberg, P.; Norrby, P.-O. Application Of Q2MM To Stereoselective Reactions Curr. Org. Chem. 2010, 14, 1629-1645 10.2174/138527210793563224
-
(2010)
Curr. Org. Chem.
, vol.14
, pp. 1629-1645
-
-
Lill, S.O.N.1
Forbes, A.2
Donoghue, P.3
Verdolino, V.4
Wiest, O.5
Rydberg, P.6
Norrby, P.-O.7
-
25
-
-
84889079617
-
Computational Reexamination of the Eclipsed Conformation in Cis-2-Tert- b utyl-5-(Tert-Butylsulfonyl)-1,3-Dioxane
-
Juaristi, E.; Notario, R. Computational Reexamination Of The Eclipsed Conformation In Cis-2-Tert- b utyl-5-(Tert-Butylsulfonyl)-1,3-Dioxane Struct. Chem. 2013, 24, 1855-1862 10.1007/s11224-013-0236-y
-
(2013)
Struct. Chem.
, vol.24
, pp. 1855-1862
-
-
Juaristi, E.1
Notario, R.2
-
26
-
-
0034647681
-
Selectivity in Asymmetric Synthesis from QM-Guided Molecular Mechanics
-
Norrby, P.-O. Selectivity In Asymmetric Synthesis From QM-Guided Molecular Mechanics J. Mol. Struct.: THEOCHEM 2000, 506, 9-16 10.1016/S0166-1280(00)00398-5
-
(2000)
J. Mol. Struct.: THEOCHEM
, vol.506
, pp. 9-16
-
-
Norrby, P.-O.1
-
27
-
-
0035125739
-
Deriving Force Field parameters for Coordination Complexes
-
Norrby, P.-O.; Brandt, P. Deriving Force Field parameters For Coordination Complexes Coord. Chem. Rev. 2001, 212, 79-109 10.1016/S0010-8545(00)00296-4
-
(2001)
Coord. Chem. Rev.
, vol.212
, pp. 79-109
-
-
Norrby, P.-O.1
Brandt, P.2
-
28
-
-
0001474977
-
Automated Molecular Mechanics Parameterization with Simultaneous Utilization of Experimental and Quantum Mechanical Data
-
Norrby, P.-O.; Liljefors, T. Automated Molecular Mechanics Parameterization With Simultaneous Utilization Of Experimental And Quantum Mechanical Data J. Comput. Chem. 1998, 19, 1146-1166 10.1002/(SICI)1096-987X(19980730)19:10<1146::AID-JCC4>3.0.CO;2-M
-
(1998)
J. Comput. Chem.
, vol.19
, pp. 1146-1166
-
-
Norrby, P.-O.1
Liljefors, T.2
-
29
-
-
0024821263
-
Molecular Mechanics. The MM3 Force Field for Hydrocarbons. 1
-
Allinger, N. L.; Yuh, Y. H.; Lii, J. H. Molecular Mechanics. The MM3 Force Field For Hydrocarbons. 1 J. Am. Chem. Soc. 1989, 111, 8551-8566 10.1021/ja00205a001
-
(1989)
J. Am. Chem. Soc.
, vol.111
, pp. 8551-8566
-
-
Allinger, N.L.1
Yuh, Y.H.2
Lii, J.H.3
-
30
-
-
84962368531
-
-
version 11.0; Schrödinger, LLC: New York, NY
-
MacroModel, version 11.0; Schrödinger, LLC: New York, NY, 2015.
-
(2015)
MacroModel
-
-
|