메뉴 건너뛰기




Volumn 47, Issue 2, 2007, Pages 425-434

ConCept: De novo design of synthetic receptors for targeted ligands

Author keywords

[No Author keywords available]

Indexed keywords

BINDING SITES; COMPUTER AIDED DESIGN; CONFORMATIONS; HOMOPOLYMERIZATION; LIGANDS; MOLECULAR STRUCTURE;

EID: 34247282678     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci600233v     Document Type: Article
Times cited : (15)

References (31)
  • 1
    • 33646370493 scopus 로고    scopus 로고
    • Bioactive Permethrin/Beta-Cyclodextrin Inclusion Complex
    • Yang, G. F.; Wang, H. B.; Yangt, W. C; Gao, D. Q.; Zhan, C. G. Bioactive Permethrin/Beta-Cyclodextrin Inclusion Complex. J. Phy. Chem. B 2006, 110, 7044-7048.
    • (2006) J. Phy. Chem. B , vol.110 , pp. 7044-7048
    • Yang, G.F.1    Wang, H.B.2    Yangt, W.C.3    Gao, D.Q.4    Zhan, C.G.5
  • 3
  • 4
    • 31744446580 scopus 로고    scopus 로고
    • Chemical Encapsulation of Rocuronium by Synthetic Cyclodextrin Derivatives: Reversal of Neuromuscular Block in Anaesthetized Rhesus Monkeys
    • de Boer, H. D.; van Egmond, J.: van de Poll, F.; Bom, A.: Booij, L. H. D. J. Chemical Encapsulation of Rocuronium by Synthetic Cyclodextrin Derivatives: Reversal of Neuromuscular Block in Anaesthetized Rhesus Monkeys. Br. J. Anaesth. 2006, 96, 201-206.
    • (2006) Br. J. Anaesth , vol.96 , pp. 201-206
    • de Boer, H.D.1    van Egmond, J.2    van de Poll, F.3    Bom, A.4    Booij, L.H.D.J.5
  • 5
    • 33646062293 scopus 로고    scopus 로고
    • Concepts in Receptor Design: Targeting the RGD Peptide
    • Chen, W.; Chang, C.-E.; Gilson, M. K. Concepts in Receptor Design: Targeting the RGD Peptide. J. Am. Chem. Soc. 2006, 128, 4675-4684.
    • (2006) J. Am. Chem. Soc , vol.128 , pp. 4675-4684
    • Chen, W.1    Chang, C.-E.2    Gilson, M.K.3
  • 6
    • 23844449940 scopus 로고    scopus 로고
    • Schneider, G.; Fechner, U. Computer-based de novo design of drug-like molecules. Nat. Rev. Drug Discover? 2005, 4 (8), 649-663.
    • Schneider, G.; Fechner, U. Computer-based de novo design of drug-like molecules. Nat. Rev. Drug Discover? 2005, 4 (8), 649-663.
  • 7
    • 0037152393 scopus 로고    scopus 로고
    • Hay, B. P.; Firman, T. K. HostDesigner: A Program tor the de novo Structure-Based Design of Molecular Receptors with Binding Sites That Complement Metal Ion Guests. Inorg. Chem. 2002, 41, 5502-5512.
    • Hay, B. P.; Firman, T. K. HostDesigner: A Program tor the de novo Structure-Based Design of Molecular Receptors with Binding Sites That Complement Metal Ion Guests. Inorg. Chem. 2002, 41, 5502-5512.
  • 8
    • 33244476753 scopus 로고    scopus 로고
    • De novo Structure-Based Design of Bisurea Hosts for Tetrahedral Oxoanion Guests
    • Bryantsev, V. S.; Hay, B. P. De novo Structure-Based Design of Bisurea Hosts for Tetrahedral Oxoanion Guests. J. Am. Chem. Soc. 2006, 128, 2035-2042.
    • (2006) J. Am. Chem. Soc , vol.128 , pp. 2035-2042
    • Bryantsev, V.S.1    Hay, B.P.2
  • 9
    • 5644287368 scopus 로고    scopus 로고
    • Free Energy, Entropy, and Induced Fit in Host-Guest Recognition: Calculations with the Second-Generation Mining Minima Algorithm
    • Chang, C.-E.; Gilson, M. K. Free Energy, Entropy, and Induced Fit in Host-Guest Recognition: Calculations with the Second-Generation Mining Minima Algorithm. J. Am. Chem. Soc. 2004, 126, 13156-13164.
    • (2004) J. Am. Chem. Soc , vol.126 , pp. 13156-13164
    • Chang, C.-E.1    Gilson, M.K.2
  • 10
    • 16344395749 scopus 로고    scopus 로고
    • Calculation of Cyclodextrin Binding Affinities: Energy, Entropy, and Implications for Drug Design
    • Chen, W.; Chang, C.-E.; Gilson, M. K. Calculation of Cyclodextrin Binding Affinities: Energy, Entropy, and Implications for Drug Design. Biophys. J. 2804, 87, 3035-3049.
    • Biophys. J , vol.2804 , Issue.87 , pp. 3035-3049
    • Chen, W.1    Chang, C.-E.2    Gilson, M.K.3
  • 11
    • 0031058541 scopus 로고    scopus 로고
    • The Statistical-Thermodynamic Basis for Computation of Binding Affinities: A Critical Review
    • Gilson, M. K.; Given, J. A.; Bush, B. L.; McCammon, J. A. The Statistical-Thermodynamic Basis for Computation of Binding Affinities: A Critical Review. Biophys. J. 1997, 72, 1047-1069.
    • (1997) Biophys. J , vol.72 , pp. 1047-1069
    • Gilson, M.K.1    Given, J.A.2    Bush, B.L.3    McCammon, J.A.4
  • 12
    • 0242411477 scopus 로고    scopus 로고
    • Chang, C.-E.; Gilson, M. K. Tork: Conformational Analysis Method for Molecules and Complexes. J. Comput. Chem. 2003, 24, 1987-1998.
    • Chang, C.-E.; Gilson, M. K. Tork: Conformational Analysis Method for Molecules and Complexes. J. Comput. Chem. 2003, 24, 1987-1998.
  • 13
    • 4043173375 scopus 로고    scopus 로고
    • Identification of Symmetries in Molecules and Complexes
    • Chen, W.; Huang, J.; Gilson, M. K. Identification of Symmetries in Molecules and Complexes. J. Chem. Inf. Comput. Sci. 2004, 44, 1301 -1313.
    • (2004) J. Chem. Inf. Comput. Sci , vol.44 , pp. 1301-1313
    • Chen, W.1    Huang, J.2    Gilson, M.K.3
  • 14
    • 0037473066 scopus 로고    scopus 로고
    • Calculation of Molecular Configuration Integrals
    • Chang, C.-E.; Potter, M. J.; Gilson, M. K. Calculation of Molecular Configuration Integrals. J. Phys. Chem. B 2003, 107, 1048-1055.
    • (2003) J. Phys. Chem. B , vol.107 , pp. 1048-1055
    • Chang, C.-E.1    Potter, M.J.2    Gilson, M.K.3
  • 15
    • 0036538772 scopus 로고    scopus 로고
    • Molecular Tweezers as Synthetic Receptors: The Effect of Pressure and Temperature on the Formation of Host-Guest Complexes
    • Ruloff, R.; Seelbach, U. P.; Merbach, A. E.; Klarner, F.-G. Molecular Tweezers as Synthetic Receptors: The Effect of Pressure and Temperature on the Formation of Host-Guest Complexes. J. Phys. Org. Chem. 2002, 15, 189-196.
    • (2002) J. Phys. Org. Chem , vol.15 , pp. 189-196
    • Ruloff, R.1    Seelbach, U.P.2    Merbach, A.E.3    Klarner, F.-G.4
  • 16
    • 0142197886 scopus 로고    scopus 로고
    • Synthesis and Supramolecular Properties of Trimethylene-Bridged Clips
    • Klarner, F.-G.; Lobert, M.; Naatz, U.; Bandmann, H.; Boese, R. Synthesis and Supramolecular Properties of Trimethylene-Bridged Clips. Chem.- Eur. J. 2003, 9, 5036-5047.
    • (2003) Chem.- Eur. J , vol.9 , pp. 5036-5047
    • Klarner, F.-G.1    Lobert, M.2    Naatz, U.3    Bandmann, H.4    Boese, R.5
  • 17
    • 4043171970 scopus 로고    scopus 로고
    • The GB/SA Continuum Model for Solvation. A Fast Analytical Method for the Calculation of Approximate Born Radii
    • Qiu, D.; Shenkin, P. S.; Hollinger, F. P.; Still, W. C. The GB/SA Continuum Model for Solvation. A Fast Analytical Method for the Calculation of Approximate Born Radii. J. Phys. Chem. 1997, 101, 3005-3014.
    • (1997) J. Phys. Chem , vol.101 , pp. 3005-3014
    • Qiu, D.1    Shenkin, P.S.2    Hollinger, F.P.3    Still, W.C.4
  • 18
    • 0026110673 scopus 로고
    • The Inclusion of Electrostatic Hydration Energies in Molecular Mechanics Calculations
    • Gilson, M. K.; Honig, B. The Inclusion of Electrostatic Hydration Energies in Molecular Mechanics Calculations. J. Comput.-Aided. Mol. Des. 1991, 5, 5-20.
    • (1991) J. Comput.-Aided. Mol. Des , vol.5 , pp. 5-20
    • Gilson, M.K.1    Honig, B.2
  • 19
    • 0029118487 scopus 로고
    • Free-Energy Analysis of Nucleic-Acid Base Stacking in Aqueous-Solution
    • Friedman, R. A.; Honig, B. A Free-Energy Analysis of Nucleic-Acid Base Stacking in Aqueous-Solution. Biophys. J. 1995, 69, 1528-1535.
    • (1995) Biophys. J , vol.69 , pp. 1528-1535
    • Friedman, R.A.1    Honig, B.A.2
  • 20
    • 0344686476 scopus 로고    scopus 로고
    • Fast Assignment of Accurate Partial Atomic Charges: An Electronegativity Equalization Method That Accounts for Alternate Resonance Forms
    • Gilson, M. K.; Gilson, H. S. R.; Potter, M. J. Fast Assignment of Accurate Partial Atomic Charges: An Electronegativity Equalization Method That Accounts for Alternate Resonance Forms. 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
  • 22
    • 0021871375 scopus 로고
    • Computational-Procedure for Determining Energetically Favorable Binding-Sites on Biologically Important Macromolecules
    • Goodford, P. J. A Computational-Procedure for Determining Energetically Favorable Binding-Sites on Biologically Important Macromolecules. J. Med. Chem. 1985, 28, 849-857.
    • (1985) J. Med. Chem , vol.28 , pp. 849-857
    • Goodford, P.J.A.1
  • 24
    • 0035938214 scopus 로고    scopus 로고
    • Synthesis and Supramolecular Structures of Molecular Clips
    • Klarner, F.-G.; Panizky, J.; Blaser, D.; Boese, R. Synthesis and Supramolecular Structures of Molecular Clips. Tetrahedron 2001, 57, 3673-3687.
    • (2001) Tetrahedron , vol.57 , pp. 3673-3687
    • Klarner, F.-G.1    Panizky, J.2    Blaser, D.3    Boese, R.4
  • 26
  • 27
    • 0036568353 scopus 로고    scopus 로고
    • Classification of Proteins Based on the Properties of the Ligand-Binding Site: The Case of Adenine-Binding Proteins
    • Cappello, V.; Tramontane, A.; Koch, U. Classification of Proteins Based on the Properties of the Ligand-Binding Site: The Case of Adenine-Binding Proteins. Proteins: Struct., Fund., Genet. 2002, 47, 106-115.
    • (2002) Proteins: Struct., Fund., Genet , vol.47 , pp. 106-115
    • Cappello, V.1    Tramontane, A.2    Koch, U.3
  • 28
    • 0000096835 scopus 로고    scopus 로고
    • Click Chemistry: Diverse Chemical Function from a Few Good Reactions
    • Kolb, H. C.; Finn, M. G.; Sharpless, K. B. Click Chemistry: Diverse Chemical Function from a Few Good Reactions. Angew. Chem., Int. Ed. 2001, 40, 2004.
    • (2004) Angew. Chem., Int. Ed , vol.2001 , pp. 40
    • Kolb, H.C.1    Finn, M.G.2    Sharpless, K.B.3
  • 29
    • 0037087516 scopus 로고    scopus 로고
    • Click Chemistry in situ: Acetylcholinesterase as A Reaction Vessel for the Selective Assembly of A Femtomolar Inhibitor from An Array of Building Blocks
    • Lewis, W. G.; Green, L. G.; Grynszpan, F.; Sharpless, K. B. Click Chemistry in situ: Acetylcholinesterase as A Reaction Vessel for the Selective Assembly of A Femtomolar Inhibitor from An Array of Building Blocks. Angew. Chem., Int. Ed. 2002, 41, 1053.
    • (2002) Angew. Chem., Int. Ed , vol.41 , pp. 1053
    • Lewis, W.G.1    Green, L.G.2    Grynszpan, F.3    Sharpless, K.B.4
  • 30
    • 0028380643 scopus 로고
    • CAVEAT - A Program to Facilitate the Design of Organic-Molecules
    • Lauri, G.; Bartlett, P. A. CAVEAT - A Program to Facilitate the Design of Organic-Molecules. J. Comput.-Aided Mol. Des. 1994, 8, 51-66.
    • (1994) J. Comput.-Aided Mol. Des , vol.8 , pp. 51-66
    • Lauri, G.1    Bartlett, P.A.2
  • 31
    • 0035805381 scopus 로고    scopus 로고
    • Computer-Guided Design in Molecular Recognition: Design and Synthesis of A Glucopyranose Receptor
    • Yang, W.; He, H.; Drueckhammer, D. G. Computer-Guided Design in Molecular Recognition: Design and Synthesis of A Glucopyranose Receptor. Angew. Chem., Int. Ed. 2001, 40, 1714-1718.
    • (2001) Angew. Chem., Int. Ed , vol.40 , pp. 1714-1718
    • Yang, W.1    He, H.2    Drueckhammer, D.G.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.