-
3
-
-
34548134519
-
Cyclodextrins as pharmaceutical solubilizers
-
Brewster ME, Loftsson T. Cyclodextrins as pharmaceutical solubilizers. Adv Drug Deliv Rev 2007;59:645-666.
-
(2007)
Adv Drug Deliv Rev
, vol.59
, pp. 645-666
-
-
Brewster, M.E.1
Loftsson, T.2
-
5
-
-
84911197734
-
Cyclodextrins-versatile pharmaceutical excipients
-
Chowdary KPR. Cyclodextrins-versatile pharmaceutical excipients. Int J Pharm Excip 2003;70-74.
-
(2003)
Int J Pharm Excip
, pp. 70-74
-
-
Chowdary, K.P.R.1
-
6
-
-
0037406527
-
When can cyclodextrins be considered for solubilization purposes?
-
Rao VM, Stella VJ. When can cyclodextrins be considered for solubilization purposes? J Pharm Sci 2003;92:927-932.
-
(2003)
J Pharm Sci
, vol.92
, pp. 927-932
-
-
Rao, V.M.1
Stella, V.J.2
-
7
-
-
2342431957
-
Molecular properties related to the anomalous solubility of β-Cyclodextrin
-
Naidoo KJ, Chen JY, Jansoon JLM, Widmalm G, Maliniak A. Molecular properties related to the anomalous solubility of β-Cyclodextrin J Phys Chem B 2004;108:4236-4238.
-
(2004)
J Phys Chem B
, vol.108
, pp. 4236-4238
-
-
Naidoo, K.J.1
Chen, J.Y.2
Jansoon, J.L.M.3
Widmalm, G.4
Maliniak, A.5
-
8
-
-
33746970716
-
Solubilization of cyclodextrins for analytical applications
-
Pharr DY, Fu ZS, Thuy K, Hinze WL. Solubilization of cyclodextrins for analytical applications. Anal Chem 1989;61:275-279.
-
(1989)
Anal Chem
, vol.61
, pp. 275-279
-
-
Pharr, D.Y.1
Fu, Z.S.2
Thuy, K.3
Hinze, W.L.4
-
9
-
-
0001822196
-
Aqueous solubility behavior of three cyclodextrins
-
Jozwiakowski MJ, Connors KA. Aqueous solubility behavior of three cyclodextrins. Carbohydr Res 1985;143:51-59.
-
(1985)
Carbohydr Res
, vol.143
, pp. 51-59
-
-
Jozwiakowski, M.J.1
Connors, K.A.2
-
11
-
-
0016607907
-
Complex formation between mycobacterial polysaccharides or cyclodextrins and palmitoyl coenzyme A
-
Bergeron R, Machida M. Complex formation between mycobacterial polysaccharides or cyclodextrins and palmitoyl coenzyme A. J Biol Chem 1975;250:1223-1230.
-
(1975)
J Biol Chem
, vol.250
, pp. 1223-1230
-
-
Bergeron, R.1
Machida, M.2
-
12
-
-
0001119930
-
Methods for selective modifications of cyclodextrins
-
Khan AR, Forgo P, Stine KJ, D'Souza VT. Methods for selective modifications of cyclodextrins. Chem Rev 1998;98:1977-1996.
-
(1998)
Chem Rev
, vol.98
, pp. 1977-1996
-
-
Khan, A.R.1
Forgo, P.2
Stine, K.J.3
D'Souza, V.T.4
-
13
-
-
0021221123
-
Dimethyl-β-Cyclodextrin
-
Nigrádi M. Dimethyl-β-Cyclodextrin. Drug Fut 1984;9:577-578.
-
(1984)
Drug Fut
, vol.9
, pp. 577-578
-
-
Nigrádi, M.1
-
14
-
-
33847376972
-
Dimethyl-β-cyclodextrin as parenteral drug carrier
-
Szejtli J. Dimethyl-β-cyclodextrin as parenteral drug carrier. J Inclus Phenom 1983;1:135-150.
-
(1983)
J Inclus Phenom
, vol.1
, pp. 135-150
-
-
Szejtli, J.1
-
15
-
-
84987210310
-
Highly soluble b-cyclodextrin derivatives
-
Szejtli J. Highly soluble b-cyclodextrin derivatives. Starch 1984;36:429-432.
-
(1984)
Starch
, vol.36
, pp. 429-432
-
-
Szejtli, J.1
-
16
-
-
0021955115
-
Pharmaceutical applications of methylated cyclodextrins
-
Uekama K. Pharmaceutical applications of methylated cyclodextrins. Pharm Int 1985;6:61-65.
-
(1985)
Pharm Int
, vol.6
, pp. 61-65
-
-
Uekama, K.1
-
17
-
-
84911070767
-
-
version 5.0, Schrödinger, New York: LLC
-
MacroModel, version 5.0, Schrödinger, New York: LLC; 1995.
-
(1995)
MacroModel
-
-
-
18
-
-
0021757436
-
A new force field for molecular mechanical simulation of nucleic acids and proteins
-
Weiner SJ, Kollman PA, Case DA, Singh UC, Ghio C, Alagona G, Profeta S, Weiner P. A new force field for molecular mechanical simulation of nucleic acids and proteins. J Am Chem Soc 1984;106:765-784.
-
(1984)
J Am Chem Soc
, vol.106
, pp. 765-784
-
-
Weiner, S.J.1
Kollman, P.A.2
Case, D.A.3
Singh, U.C.4
Ghio, C.5
Alagona, G.6
Profeta, S.7
Weiner, P.8
-
19
-
-
84988053694
-
An all atom force field for simulations of proteins and nucleic acids
-
Weiner SJ, Kollman PA, Nguyen DT, Case DA. An all atom force field for simulations of proteins and nucleic acids. J Comput Chem 1986;7:230-252.
-
(1986)
J Comput Chem
, vol.7
, pp. 230-252
-
-
Weiner, S.J.1
Kollman, P.A.2
Nguyen, D.T.3
Case, D.A.4
-
20
-
-
84911044192
-
-
revision A. 10, Gaussian, Inc., Pittsburgh PA
-
Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Zakrzewski VG, Montgomery JA Jr, Stratmann RE, Burant JC, Dapprich S, Millam JM, Daniels AD, Kudin KN, Strain MC, Farkas O, Tomasi J, Barone V, Cossi M, Cammi R, Mennucci B, Pomelli C, Adamo C, Clifford S. Ochterski, J, Petersson GA, Ayala PY, Cui Q, Morokuma K, Salvador P, Dannenberg JJ, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Cioslowski J, Ortiz JV, Baboul AG, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Gomperts R, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Andres JL, Gonzalez C, Head-Gordon M, Replogle ES, Pople JA. Gaussian 98 (revision A. 10). Gaussian, Inc., Pittsburgh PA, 2001.
-
(2001)
Gaussian
, vol.98
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Zakrzewski, V.G.7
Montgomery, J.A.8
Stratmann, R.E.9
Burant, J.C.10
Dapprich, S.11
Millam, J.M.12
Daniels, A.D.13
Kudin, K.N.14
Strain, M.C.15
Farkas, O.16
Tomasi, J.17
Barone, V.18
Cossi, M.19
Cammi, R.20
Mennucci, B.21
Pomelli, C.22
Adamo, C.23
Clifford, S.24
Ochterski, J.25
Petersson, G.A.26
Ayala, P.Y.27
Cui, Q.28
Morokuma, K.29
Salvador, P.30
Dannenberg, J.J.31
Malick, D.K.32
Rabuck, A.D.33
Raghavachari, K.34
Foresman, J.B.35
Cioslowski, J.36
Ortiz, J.V.37
Baboul, A.G.38
Stefanov, B.B.39
Liu, G.40
Liashenko, A.41
Piskorz, P.42
Komaromi, I.43
Gomperts, R.44
Martin, R.L.45
Fox, D.J.46
Keith, T.47
Al-Laham, M.A.48
Peng, C.Y.49
Nanayakkara, A.50
Challacombe, M.51
Gill, P.M.W.52
Johnson, B.53
Chen, W.54
Wong, M.W.55
Andres, J.L.56
Gonzalez, C.57
Head-Gordon, M.58
Replogle, E.S.59
Pople, J.A.60
more..
-
21
-
-
84986492477
-
Atomic charges derived from semiempirical methods
-
Besler BH, Merz KM, Kollman PA. Atomic charges derived from semiempirical methods. J Comp Chem 1990;11:431-439.
-
(1990)
J Comp Chem
, vol.11
, pp. 431-439
-
-
Besler, B.H.1
Merz, K.M.2
Kollman, P.A.3
-
22
-
-
84986468608
-
An approach to computing electrostatic charges for molecules
-
Singh UC, Kollman PA. An approach to computing electrostatic charges for molecules. J Comp Chem 1984;5:129-145.
-
(1984)
J Comp Chem
, vol.5
, pp. 129-145
-
-
Singh, U.C.1
Kollman, P.A.2
-
23
-
-
0346844966
-
-
California: University of California
-
Case DA, Pearlman DA, Caldwell JW, Cheatham TE III, Wang J, Ross WS, Simmerling C, Darden T, Merz KM, Stanton RV, Cheng A, Vincent JJ, Crowley M, Tsui V, Gohlke H, Radmer R, Duan Y, Pitera J, Massova I, Seibel GL, Singh UC, Weiner P, Kollman PA. Amber 7 User's Manual. California: University of California; 2002.
-
(2002)
Amber 7 User's Manual
-
-
Case, D.A.1
Pearlman, D.A.2
Caldwell, J.W.3
Cheatham, T.E.4
Wang, J.5
Ross, W.S.6
Simmerling, C.7
Darden, T.8
Merz, K.M.9
Stanton, R.V.10
Cheng, A.11
Vincent, J.J.12
Crowley, M.13
Tsui, V.14
Gohlke, H.15
Radmer, R.16
Duan, Y.17
Pitera, J.18
Massova, I.19
Seibel, G.L.20
Singh, U.C.21
Weiner, P.22
Kollman, P.A.23
more..
-
24
-
-
84911214036
-
-
University of California, California
-
Amber 7, University of California, California, 2002.
-
(2002)
Amber 7
-
-
-
25
-
-
0001398008
-
How well does a restrained electrostatic potential (RESP) model perform in calculating conformational energies of organic and biological molecules?
-
Wang J, Cieplak P, Kollman PA. How well does a restrained electrostatic potential (RESP) model perform in calculating conformational energies of organic and biological molecules? J Comput Chem 2000;21:1049-1074.
-
(2000)
J Comput Chem
, vol.21
, pp. 1049-1074
-
-
Wang, J.1
Cieplak, P.2
Kollman, P.A.3
-
26
-
-
33751155339
-
Molecular mechanical and molecular dynamic simulations of glycoproteins and oligosacharides. 1. GLYCAM-93 parameter development
-
Woods RJ, Dwek RA, Edge CJ, Fraser-Reid B. Molecular mechanical and molecular dynamic simulations of glycoproteins and oligosacharides. 1. GLYCAM-93 parameter development. J Phys Chem 1995;99:3832-3846.
-
(1995)
J Phys Chem
, vol.99
, pp. 3832-3846
-
-
Woods, R.J.1
Dwek, R.A.2
Edge, C.J.3
Fraser-Reid, B.4
-
28
-
-
0004016501
-
Comparison of simple potential functions for simulating liquid water
-
Jorgensen WL, Chandrasekhar J, Madura JD, Impey RW, Klein ML. Comparison of simple potential functions for simulating liquid water. J Chem Phys 1983;79:926-935.
-
(1983)
J Chem Phys
, vol.79
, pp. 926-935
-
-
Jorgensen, W.L.1
Chandrasekhar, J.2
Madura, J.D.3
Impey, R.W.4
Klein, M.L.5
-
29
-
-
0000408363
-
Approximate atomic surfaces from linear combinations of pairwise overlaps (LCPO)
-
Weiser J, Shenkin PS, Still WC. Approximate atomic surfaces from linear combinations of pairwise overlaps (LCPO). J Comput Chem 1999;20:217-230.
-
(1999)
J Comput Chem
, vol.20
, pp. 217-230
-
-
Weiser, J.1
Shenkin, P.S.2
Still, W.C.3
-
31
-
-
0032560959
-
Continuum solvent studies of the stability of DNA, RNA, and phosphoramidate-DNA helixes
-
Srinivasan J, Cheatham TE III, Kollman PA, Case DA. Continuum solvent studies of the stability of DNA, RNA, and phosphoramidate-DNA helixes. J Am Chem Soc 1998;120:9401-9409.
-
(1998)
J Am Chem Soc
, vol.120
, pp. 9401-9409
-
-
Srinivasan, J.1
Cheatham, T.E.2
Kollman, P.A.3
Case, D.A.4
-
32
-
-
0034521981
-
Calculating structures and free energies of complex molecules: Combining molecular mechanics and continuum models
-
Kollman PA, Massova I, Reyes C, Kuhn B, Huo S, Chong L, Lee M, Lee T, Duan Y, Wang W, Donini O, Cieplak P, Srinivasan J, Case DA, Cheatham TA III. Calculating structures and free energies of complex molecules: combining molecular mechanics and continuum models. Acc Chem Res 2000;33:889-897.
-
(2000)
Acc Chem Res
, vol.33
, pp. 889-897
-
-
Kollman, P.A.1
Massova, I.2
Reyes, C.3
Kuhn, B.4
Huo, S.5
Chong, L.6
Lee, M.7
Lee, T.8
Duan, Y.9
Wang, W.10
Donini, O.11
Cieplak, P.12
Srinivasan, J.13
Case, D.A.14
Cheatham, T.A.15
-
33
-
-
0344778061
-
Semianalytical treatment of solvation for molecular mechanics and dynamics
-
Still WC, Tempczyk A, Hawley RC, Hendrickson TJ. Semianalytical treatment of solvation for molecular mechanics and dynamics. J Am Chem Soc 1990;112:6127-6129.
-
(1990)
J Am Chem Soc
, vol.112
, pp. 6127-6129
-
-
Still, W.C.1
Tempczyk, A.2
Hawley, R.C.3
Hendrickson, T.J.4
-
34
-
-
0034602373
-
Free energy calculations on dimer stability of the HIV protease using molecular dynamics and a continuum solvent model
-
Wang W, Kollman PA. Free energy calculations on dimer stability of the HIV protease using molecular dynamics and a continuum solvent model. J Mol Biol 2000;303:567-582.
-
(2000)
J Mol Biol
, vol.303
, pp. 567-582
-
-
Wang, W.1
Kollman, P.A.2
-
35
-
-
0034646574
-
Structure and thermodynamics of RNA-protein Binding: Using molecular dynamics and free energy analyses to calculate the free energies of binding and conformational change
-
Reyes C, Kollman PA. Structure and thermodynamics of RNA-protein Binding: using molecular dynamics and free energy analyses to calculate the free energies of binding and conformational change. J Mol Biol 2000;297:1145-1158.
-
(2000)
J Mol Biol
, vol.297
, pp. 1145-1158
-
-
Reyes, C.1
Kollman, P.A.2
-
36
-
-
0034212858
-
PA Use of MM-PB/SA in estimating the free energies of proteins: Application to native, intermediates, and unfolded villin headpiece
-
Lee MR, Duan Y, Kollman. PA Use of MM-PB/SA in estimating the free energies of proteins: application to native, intermediates, and unfolded villin headpiece. Proteins 2000;39:309-316.
-
(2000)
Proteins
, vol.39
, pp. 309-316
-
-
Lee, M.R.1
Duan, Y.2
Kollman3
-
37
-
-
0034811498
-
Kollman PA Use of MM-PBSA in reproducing the binding free energies to HIV-1 RT of TIBO derivatives and predicting the binding mode to HIV-1 RT of efavirenz by docking and MM-PBSA
-
Wang J, Morin P, Wang W, Kollman PA Use of MM-PBSA in reproducing the binding free energies to HIV-1 RT of TIBO derivatives and predicting the binding mode to HIV-1 RT of efavirenz by docking and MM-PBSA J Am Chem Soc 2001;123:5221-5230.
-
(2001)
J Am Chem Soc
, vol.123
, pp. 5221-5230
-
-
Wang, J.1
Morin, P.2
Wang, W.3
-
38
-
-
0037079570
-
Computational alanine scanning of the 1:1 human growth hormone-receptor complex
-
Huo S, Massova I, Kollman PA. Computational alanine scanning of the 1:1 human growth hormone-receptor complex. J Comput Chem 2002;23:15-27.
-
(2002)
J Comput Chem
, vol.23
, pp. 15-27
-
-
Huo, S.1
Massova, I.2
Kollman, P.A.3
-
39
-
-
11144290661
-
Double self-inclusion by rotating glucopyranose units in per-O-methylated b-cyclodextrin moieties attached to a porphyrin in aqueous solution
-
Nishiyabu R Kano K. Double self-inclusion by rotating glucopyranose units in per-O-methylated b-cyclodextrin moieties attached to a porphyrin in aqueous solution. Eur J Org Chem 2004; (24): 4985-4988.
-
(2004)
Eur J Org Chem
, Issue.24
, pp. 4985-4988
-
-
Kano, N.R.K.1
-
40
-
-
0034056857
-
Solid state and solution conformation of 6-{4-[N-tert-butoxycarbonyl-N-(N'-ethyl) propanamide]imidazolyl}-6-deoxycyclomaltoheptaose: Evidence of self-inclusion of the Boc group within the b-cyclodextrin cavity
-
Impellizzeri G, Pappelardo G, Dalessandro F, Rizzarelli E, Saviano M, Iacovino R, Benedetti E, Pedone C. Solid state and solution conformation of 6-{4-[N-tert-butoxycarbonyl-N-(N'-ethyl) propanamide]imidazolyl}-6-deoxycyclomaltoheptaose: evidence of self-inclusion of the Boc group within the b-cyclodextrin cavity. Eur J Org Chem 2000; (6): 1065-1076.
-
(2000)
Eur J Org Chem
, Issue.6
, pp. 1065-1076
-
-
Impellizzeri, G.1
Pappelardo, G.2
Dalessandro, F.3
Rizzarelli, E.4
Saviano, M.5
Iacovino, R.6
Benedetti, E.7
Pedone, C.8
-
41
-
-
0042762327
-
"Molecular magic". Formation of a self-inclusion complex from a dumbbell-shaped permethylated b-cyclodextrin derivative
-
Yamada T, Fukuhara G, Kaneda T. "Molecular magic". Formation of a self-inclusion complex from a dumbbell-shaped permethylated b-cyclodextrin derivative. Chem Lett 2003;32:534-535.
-
(2003)
Chem Lett
, vol.32
, pp. 534-535
-
-
Yamada, T.1
Fukuhara, G.2
Kaneda, T.3
-
42
-
-
0029739265
-
Investigation of the conformational behaviour of permethylated cyclodextrins by molecular modelling
-
Reinhardt R, Richter M, Mager P. Investigation of the conformational behaviour of permethylated cyclodextrins by molecular modelling. Carbohydr Res 1996;291:1-9.
-
(1996)
Carbohydr Res
, vol.291
, pp. 1-9
-
-
Reinhardt, R.1
Richter, M.2
Mager, P.3
-
43
-
-
84911044190
-
Ciclodextrines gegants, ciclodextrines modificades amb grups ancorats: Dimers i efecte en sistemes d'interes biologic
-
Doctoral Thesis. Bellaterra: Universitat Autonoma de Barcelona
-
Maestre I. Ciclodextrines gegants, ciclodextrines modificades amb grups ancorats: dimers i efecte en sistemes d'interes biologic. Estudis computacionals. Doctoral Thesis. Bellaterra: Universitat Autonoma de Barcelona; 2004.
-
(2004)
Estudis Computacionals
-
-
Maestre, I.1
-
44
-
-
33751246763
-
Structural dynamics of some large-ring cyclodextrins. A molecular dynamics study: An analysis of force field performance
-
Maestre I, Bea I, Ivanov P, Jaime C. Structural dynamics of some large-ring cyclodextrins. A molecular dynamics study: an analysis of force field performance. Theor Chem Acc 2007;117:85-97.
-
(2007)
Theor Chem Acc
, vol.117
, pp. 85-97
-
-
Maestre, I.1
Bea, I.2
Ivanov, P.3
Jaime, C.4
-
45
-
-
0000021235
-
The flip-flop hydrogen bonding phenomenon. Molecular dynamics simulation of crystalline b-cyclodextrin
-
Koehler JEH, Saenger W, Van Gunsteren WF. The flip-flop hydrogen bonding phenomenon. Molecular dynamics simulation of crystalline b-cyclodextrin. Eur Biophys J 1988;16:153-168.
-
(1988)
Eur Biophys J
, vol.16
, pp. 153-168
-
-
Koehler, J.E.H.1
Saenger, W.2
Van Gunsteren, W.F.3
-
47
-
-
0001630204
-
Topography of cyclodextrin inclusion complexes. 27. Disordered guest and water molecules, three-center and flip-flop O-H... O hydrogen bonds in crystalline b-cyclodextrin ethanol octahydrate at T = 295K a neutron and X-ray diffraction study
-
Steiner T, Mason SA Saenger WJ. Topography of cyclodextrin inclusion complexes. 27. Disordered guest and water molecules, three-center and flip-flop O-H... O hydrogen bonds in crystalline b-cyclodextrin ethanol octahydrate at T = 295K a neutron and X-ray diffraction study. J Am Chem Soc 1991;113:5676-5687.
-
(1991)
J Am Chem Soc
, vol.113
, pp. 5676-5687
-
-
Steiner, T.1
Mason, S.A.2
Saenger, W.J.3
|