메뉴 건너뛰기




Volumn , Issue , 2005, Pages 1-234

COSMO-RS: From quantum chemistry to fluid phase thermodynamics and drug design

Author keywords

[No Author keywords available]

Indexed keywords


EID: 85135250403     PISSN: None     EISSN: None     Source Type: Book    
DOI: None     Document Type: Book
Times cited : (930)

References (186)
  • 1
    • 84961980743 scopus 로고
    • COSMO: A new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient
    • Klamt A., Schüürmann G. COSMO: A new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient. J. Chem. Soc. Perkin Trans. 1993, 2:799-805.
    • (1993) J. Chem. Soc. Perkin Trans. , vol.2 , pp. 799-805
    • Klamt, A.1    Schüürmann, G.2
  • 2
    • 84961976147 scopus 로고
    • Incorporation of solvation effects into density functional calculations of molecular energies and geometries
    • Andzelm J., Kölmel C., Klamt A. Incorporation of solvation effects into density functional calculations of molecular energies and geometries. J. Chem. Phys. 1995, 103:9312-9320.
    • (1995) J. Chem. Phys. , vol.103 , pp. 9312-9320
    • Andzelm, J.1    Kölmel, C.2    Klamt, A.3
  • 3
    • 84961976178 scopus 로고    scopus 로고
    • GAMESS/COSMO First principle implementation of solvent effects without outlying charge error
    • Baldridge K., Klamt A., GAMESS/COSMO First principle implementation of solvent effects without outlying charge error. J. Chem. Phys. 1997, 106:6622-6633.
    • (1997) J. Chem. Phys. , vol.106 , pp. 6622-6633
    • Baldridge, K.1    Klamt, A.2
  • 4
    • 0034656445 scopus 로고    scopus 로고
    • COSMO-implementation in Turbomole: Extension of an efficient quantum chemical code towards liquid systems
    • Schäfer A., Klamt A., Sattel D., Lohrenz J.C.W., Eckert F. COSMO-implementation in Turbomole: Extension of an efficient quantum chemical code towards liquid systems. Phys. Chem. Chem. Phys. 2000, 2:2187-2193.
    • (2000) Phys. Chem. Chem. Phys. , vol.2 , pp. 2187-2193
    • Schäfer, A.1    Klamt, A.2    Sattel, D.3    Lohrenz, J.C.W.4    Eckert, F.5
  • 5
    • 33748485385 scopus 로고    scopus 로고
    • Calculation of UV/Vis-spectra in solution
    • Klamt A. Calculation of UV/Vis-spectra in solution. J. Phys. Chem. 1996, 100:3349.
    • (1996) J. Phys. Chem. , vol.100 , pp. 3349
    • Klamt, A.1
  • 6
    • 0030575967 scopus 로고    scopus 로고
    • Treatment of the outlying charge in continuum solvation models
    • Klant A., Jonas V. Treatment of the outlying charge in continuum solvation models. J. Chem. Phys. 1996, 105:9972-9981.
    • (1996) J. Chem. Phys. , vol.105 , pp. 9972-9981
    • Klant, A.1    Jonas, V.2
  • 8
    • 84985644088 scopus 로고
    • Vorhersage von Gaslöslichkeiten und Verteilungskoeffizienten aufgrund einer vereinfachten molekulardynamischen Methode (COSMO)
    • Maaßen S., Arlt W., Klamt A. Vorhersage von Gaslöslichkeiten und Verteilungskoeffizienten aufgrund einer vereinfachten molekulardynamischen Methode (COSMO). Chemie-Ingenieur-Technik 1995, 67:476-479.
    • (1995) Chemie-Ingenieur-Technik , vol.67 , pp. 476-479
    • Maaßen, S.1    Arlt, W.2    Klamt, A.3
  • 9
    • 33751157086 scopus 로고
    • Conductor-like screening model for real solvents: a new approach to the quantitative calculation of solvation phenomena
    • Klamt A. Conductor-like screening model for real solvents: a new approach to the quantitative calculation of solvation phenomena. J. Phys. Chem. 1995, 99:2224-2235.
    • (1995) J. Phys. Chem. , vol.99 , pp. 2224-2235
    • Klamt, A.1
  • 10
  • 12
    • 0034725477 scopus 로고    scopus 로고
    • COSMO-RS A novel and efficient method for the a priori prediction of thermophysical data of liquids
    • Klamt A., Eckert F., COSMO-RS A novel and efficient method for the a priori prediction of thermophysical data of liquids. Fluid Phase Equilib. 2000, 172:43.
    • (2000) Fluid Phase Equilib. , vol.172 , pp. 43
    • Klamt, A.1    Eckert, F.2
  • 13
    • 0011983257 scopus 로고    scopus 로고
    • COSMO-RS A novel way from quantum chemistry to free energy solubility, and general QSAR-descriptors for partitioning
    • Pous Science, Barcelona
    • Klamt A., Eckert F., COSMO-RS A novel way from quantum chemistry to free energy solubility, and general QSAR-descriptors for partitioning. Rational Approaches to Drug Design 2001, Pous Science, Barcelona.
    • (2001) Rational Approaches to Drug Design
    • Klamt, A.1    Eckert, F.2
  • 14
    • 0035061949 scopus 로고    scopus 로고
    • COSMO-RS: A novel view to physiological solvation and partition questions
    • Klamt A., Eckert F., Hornig M. COSMO-RS: A novel view to physiological solvation and partition questions. J. Comp.-Aid. Mol. Design 2001, 15:355.
    • (2001) J. Comp.-Aid. Mol. Design , vol.15 , pp. 355
    • Klamt, A.1    Eckert, F.2    Hornig, M.3
  • 15
    • 0037196325 scopus 로고    scopus 로고
    • Prediction of aqueous solubility of drugs and pesticides with COSMO-RS
    • Klamt A., Eckert F., Hornig M., Beck M., Bürger T. Prediction of aqueous solubility of drugs and pesticides with COSMO-RS. J. Comp. Chem. 2002, 23:275-281.
    • (2002) J. Comp. Chem. , vol.23 , pp. 275-281
    • Klamt, A.1    Eckert, F.2    Hornig, M.3    Beck, M.4    Bürger, T.5
  • 16
    • 0036557997 scopus 로고    scopus 로고
    • Use of COSMO-RS for the prediction of adsorption equilibria
    • Mehler C., Klamt A., Peukert W. Use of COSMO-RS for the prediction of adsorption equilibria. AICHE J. 2002, 48:1093-1099.
    • (2002) AICHE J. , vol.48 , pp. 1093-1099
    • Mehler, C.1    Klamt, A.2    Peukert, W.3
  • 17
    • 0036771997 scopus 로고    scopus 로고
    • The surface pair activity coefficient equation: Alternative to conventional activity coefficient models
    • Klamt A., Krooshof G.J.P., Taylor R. The surface pair activity coefficient equation: Alternative to conventional activity coefficient models. AICHE J 2002, 48:2332-2349.
    • (2002) AICHE J , vol.48 , pp. 2332-2349
    • Klamt, A.1    Krooshof, G.J.P.2    Taylor, R.3
  • 18
    • 0035897465 scopus 로고    scopus 로고
    • Validation of the COSMO-RS method: Six binary systems
    • Eckert F., Klamt A. Validation of the COSMO-RS method: Six binary systems. Ind. Eng. Chem. Res. 2001, 40:2371.
    • (2001) Ind. Eng. Chem. Res. , vol.40 , pp. 2371
    • Eckert, F.1    Klamt, A.2
  • 19
    • 0036473751 scopus 로고    scopus 로고
    • Fast solvent screening via quantum chemistry: The COSMO-RS approach
    • Eckert F., Klamt A. Fast solvent screening via quantum chemistry: The COSMO-RS approach. AIChE J. 2002, 48:369-385.
    • (2002) AIChE J. , vol.48 , pp. 369-385
    • Eckert, F.1    Klamt, A.2
  • 20
    • 0036889159 scopus 로고    scopus 로고
    • Prediction of soil sorption coefficients with COSMO-RS
    • Klamt A., Diedenhofen M. Prediction of soil sorption coefficients with COSMO-RS. Environ. Toxicol. Chem. 2002, 21:2562-2566.
    • (2002) Environ. Toxicol. Chem. , vol.21 , pp. 2562-2566
    • Klamt, A.1    Diedenhofen, M.2
  • 21
    • 0036864321 scopus 로고    scopus 로고
    • A comparison between the two general sets of linear free energy descriptors of Abraham and Klamt
    • Zissimos A., Abraham M.A., Klamt A., Eckert F. A comparison between the two general sets of linear free energy descriptors of Abraham and Klamt. J. Chem. Inf. Comput. Sci. 2002, 42:1320-1331.
    • (2002) J. Chem. Inf. Comput. Sci. , vol.42 , pp. 1320-1331
    • Zissimos, A.1    Abraham, M.A.2    Klamt, A.3    Eckert, F.4
  • 22
    • 0038030978 scopus 로고    scopus 로고
    • Prediction of the mutual solubilities of hydrocarbons and water with COSMO-RS
    • Klamt A. Prediction of the mutual solubilities of hydrocarbons and water with COSMO-RS. Fluid Phase Equilib. 2003, 206:223-235.
    • (2003) Fluid Phase Equilib. , vol.206 , pp. 223-235
    • Klamt, A.1
  • 23
    • 1642323545 scopus 로고    scopus 로고
    • Prediction of vapor liquid equilibria using COSMOtherm
    • Klamt A., Eckert F. Prediction of vapor liquid equilibria using COSMOtherm. Fluid Phase Equilib 2004, 217:53-57.
    • (2004) Fluid Phase Equilib , vol.217 , pp. 53-57
    • Klamt, A.1    Eckert, F.2
  • 24
    • 0038501997 scopus 로고    scopus 로고
    • Prediction of halocarbon thermodynamics with COSMO-RS
    • Eckert F., Klamt A. Prediction of halocarbon thermodynamics with COSMO-RS. Fluid Phase Equilib. 2003, 210:117-141.
    • (2003) Fluid Phase Equilib. , vol.210 , pp. 117-141
    • Eckert, F.1    Klamt, A.2
  • 25
  • 26
    • 0038022728 scopus 로고    scopus 로고
    • Prediction of infinite dilution activity coefficients of organic compounds in ionic liquids using COSMO-RS
    • Diedenhofen M., Eckert F., Klamt A. Prediction of infinite dilution activity coefficients of organic compounds in ionic liquids using COSMO-RS. J. Chem. Eng. Data 2003, 48:475-479.
    • (2003) J. Chem. Eng. Data , vol.48 , pp. 475-479
    • Diedenhofen, M.1    Eckert, F.2    Klamt, A.3
  • 27
    • 0242540027 scopus 로고    scopus 로고
    • First principles calculations of aqueous pKa values for organic and inorganic acids using COSMO-RS reveal an inconsistency in the slope of the pKa scale
    • Klamt A., Eckert F., Diedenhofen M., Beck M.E. First principles calculations of aqueous pKa values for organic and inorganic acids using COSMO-RS reveal an inconsistency in the slope of the pKa scale. J. Phys. Chem. A 2003, 107:9380-9386.
    • (2003) J. Phys. Chem. A , vol.107 , pp. 9380-9386
    • Klamt, A.1    Eckert, F.2    Diedenhofen, M.3    Beck, M.E.4
  • 28
    • 84882094122 scopus 로고    scopus 로고
    • Successful applications of COSMO-RS in process modeling
    • Klamt A., Hofmann-Jovic G. Successful applications of COSMO-RS in process modeling. AIChE conference November 2002.
    • (2002) AIChE conference
    • Klamt, A.1    Hofmann-Jovic, G.2
  • 31
    • 85135249843 scopus 로고    scopus 로고
    • The use of surface charges from DFT calculations to predict intestinal absorption
    • (submitted)
    • A. Klamt, M. Diedenhofen, R. Jones and P. C. Connolly, The use of surface charges from DFT calculations to predict intestinal absorption. J. Chem. Inf. Model., (submitted).
    • J. Chem. Inf. Model.
    • Klamt, A.1    Diedenhofen, M.2    Jones, R.3    Connolly, P.C.4
  • 32
    • 84882178804 scopus 로고    scopus 로고
    • Calculation of solvent effects on reactivity by COSMO-RS
    • presentation 361 h.
    • Klamt A., Eckert F. Calculation of solvent effects on reactivity by COSMO-RS. Presented at AICHE annual meeting November 2001, presentation 361 h.
    • (2001) Presented at AICHE annual meeting
    • Klamt, A.1    Eckert, F.2
  • 40
    • 0004107550 scopus 로고    scopus 로고
    • Prentice-Hall, Upper Saddle River, NJ
    • Levine I.N. Quantum Chemistry 2000, Prentice-Hall, Upper Saddle River, NJ.
    • (2000) Quantum Chemistry
    • Levine, I.N.1
  • 49
    • 85135250332 scopus 로고    scopus 로고
    • CLOGP-program, Daylight CIS, Irvine CA, USA
    • C. Hansch and A.J. Leo, CLOGP-program, Daylight CIS, Irvine CA, USA.
    • Hansch, C.1    Leo, A.J.2
  • 54
    • 0002522655 scopus 로고
    • Continuum solvation models: classical and quantum mechanical implementations
    • VCH Publishers, New York, K.B. Lipkowitz, D.B. Boyd (Eds.)
    • Cramer C.J., Truhlar D.G. Continuum solvation models: classical and quantum mechanical implementations. Reviews in Computational Chemistry 1995, Vol. 6. VCH Publishers, New York. K.B. Lipkowitz, D.B. Boyd (Eds.).
    • (1995) Reviews in Computational Chemistry , vol.6
    • Cramer, C.J.1    Truhlar, D.G.2
  • 74
    • 0003901747 scopus 로고
    • Fujitsu Ltd., Tokyo, Japan
    • Stewart J.J.P. MOPAC93 1993, Fujitsu Ltd., Tokyo, Japan.
    • (1993) MOPAC93
    • Stewart, J.J.P.1
  • 75
    • 85135250077 scopus 로고    scopus 로고
    • AMPACTM, 1997-2004 Semichem, Inc., Shawnee Mission, KS 66222-0649, USA.
    • AMPACTM, 1997-2004 Semichem, Inc., Shawnee Mission, KS 66222-0649, USA.
  • 81
    • 0003550390 scopus 로고
    • Biosym Technologies, San Diego, CA
    • DMol, version 950 1995, Biosym Technologies, San Diego, CA.
    • (1995) DMol, version 950
  • 84
    • 85135250363 scopus 로고    scopus 로고
    • MOLPRO, a package of ab initio programs designed by H.-J. Werner and P.J. Knowles, version 2002.1, R.D. Amos, A. Bernhardsson, A. Berning, P. Celani, D.L. Cooper, M.J.O. Deegan, A.J. Dobbyn, F. Eckert, C. Hampel, G. Hetzer, P.J. Knowles, T. Korona, R. Lindh, A. W. Lloyd, S.J. McNicholas, F.R. Manby, W. Meyer, M.E. Mura, A. Nicklass, P. Palmieri, R. Pitzer, G. Rauhut, M. Schütz, U. Schumann, H. Stoll, A.J. Stone, R. Tarroni, T. Thorsteinsson and H.-J. Werner.
    • MOLPRO, a package of ab initio programs designed by H.-J. Werner and P.J. Knowles, version 2002.1, R.D. Amos, A. Bernhardsson, A. Berning, P. Celani, D.L. Cooper, M.J.O. Deegan, A.J. Dobbyn, F. Eckert, C. Hampel, G. Hetzer, P.J. Knowles, T. Korona, R. Lindh, A. W. Lloyd, S.J. McNicholas, F.R. Manby, W. Meyer, M.E. Mura, A. Nicklass, P. Palmieri, R. Pitzer, G. Rauhut, M. Schütz, U. Schumann, H. Stoll, A.J. Stone, R. Tarroni, T. Thorsteinsson and H.-J. Werner.
  • 98
    • 85135249917 scopus 로고    scopus 로고
    • Linear-scaling COSMO, as implemented in Mopac 2002 [59].
    • A. Bliznyuk, Linear-scaling COSMO, as implemented in Mopac 2002 [59].
    • Bliznyuk, A.1
  • 104
    • 85135249919 scopus 로고    scopus 로고
    • personal communication.
    • M. Krack and M. Parrinello, 2003, personal communication.
    • (2003)
    • Krack, M.1    Parrinello, M.2
  • 112
    • 0004025391 scopus 로고
    • Oxford University Press, Oxford
    • Guggenheim E.A. Mixtures 1952, Oxford University Press, Oxford.
    • (1952) Mixtures
    • Guggenheim, E.A.1
  • 126
    • 85135249840 scopus 로고    scopus 로고
    • http://www.cosmologic.de/visualization.html.
  • 128
    • 85135249958 scopus 로고    scopus 로고
    • http://www.biobyte.com.
  • 137
    • 0347417134 scopus 로고    scopus 로고
    • For a review see
    • Welton T. Chem. Rev. 1999, 99:2071. For a review see.
    • (1999) Chem. Rev. , vol.99 , pp. 2071
    • Welton, T.1
  • 143
    • 33846853616 scopus 로고    scopus 로고
    • Modeling Blood-Brain Barrier Partitioning Using Topological Structure Descriptors
    • MDL-Whitepaper
    • K. Rose, L.H. Hall, L. Hall and L.B. Kier, Modeling Blood-Brain Barrier Partitioning Using Topological Structure Descriptors, MDL-Whitepaper, 2003.
    • (2003)
    • Rose, K.1    Hall, L.H.2    Hall, L.3    Kier, L.B.4
  • 146
    • 25144438557 scopus 로고    scopus 로고
    • Charakterisierung heterogener Feststoffoberflächen durch Erweiterung eines dielektrischen Kontinuumsmodells
    • Mehler C. Charakterisierung heterogener Feststoffoberflächen durch Erweiterung eines dielektrischen Kontinuumsmodells. PhD Thesis: Technical University of Munich 2003, http://www.tumb1.biblio.tu-muenchen.de/publ/diss/mw/2003/mehler.pdf.
    • (2003) PhD Thesis: Technical University of Munich
    • Mehler, C.1
  • 153
  • 154
    • 0001105616 scopus 로고
    • Permeability and Diffusion Data
    • Wiley, New York, J. Branderup, E.H. Immergut (Eds.)
    • Pauly S. Permeability and Diffusion Data. Polymer Handbook 1975, 547ff. Wiley, New York. 2nd ed. J. Branderup, E.H. Immergut (Eds.).
    • (1975) Polymer Handbook , pp. 547ff
    • Pauly, S.1
  • 156
    • 85135250214 scopus 로고    scopus 로고
    • http://www.indigo1.biop.ox.ac.uk/tieleman/projects.html#micelles.
  • 157
    • 0033030567 scopus 로고    scopus 로고
    • Dynamical properties of phospholipid bilayers from computer simulation
    • Essmann U., Berkowitz M.L. Dynamical properties of phospholipid bilayers from computer simulation. Biophys. J. 1999, 76:2081-2089.
    • (1999) Biophys. J. , vol.76 , pp. 2081-2089
    • Essmann, U.1    Berkowitz, M.L.2
  • 159
  • 165
    • 85135250012 scopus 로고    scopus 로고
    • Bayer research report 1993, unpublished
    • J. Batoulis and A. Klamt, Bayer research report 1993, unpublished.
    • Batoulis, J.1    Klamt, A.2
  • 166
    • 84882191973 scopus 로고    scopus 로고
    • Prediction of Acidity for agrochemicals
    • Bournemouth, UK
    • Beck M.E. Prediction of Acidity for agrochemicals. EuroQSAR 2002, Bournemouth, UK.
    • (2002) EuroQSAR
    • Beck, M.E.1
  • 167
    • 0141958109 scopus 로고    scopus 로고
    • In silico prediction of blood-brain barrier permeation
    • Clark D.E. In silico prediction of blood-brain barrier permeation. DDT 2003, 8:927-933.
    • (2003) DDT , vol.8 , pp. 927-933
    • Clark, D.E.1
  • 168
    • 0034608316 scopus 로고    scopus 로고
    • Prediction of drug solubility from Monte Carlo simulations
    • Duffy E.M., Jorgensen W.L. Prediction of drug solubility from Monte Carlo simulations. Bioorg. Med. Chem. Lett. 2000, 10:1155-1158.
    • (2000) Bioorg. Med. Chem. Lett. , vol.10 , pp. 1155-1158
    • Duffy, E.M.1    Jorgensen, W.L.2
  • 169
    • 85135250276 scopus 로고    scopus 로고
    • personal communication
    • J.W. McFarland, personal communication (2000).
    • (2000)
    • McFarland, J.W.1
  • 173
    • 85135250262 scopus 로고    scopus 로고
    • CORINA program: Molecular Networks GmbH, Erlangen, Germany.
    • CORINA program: Molecular Networks GmbH, Erlangen, Germany.
  • 175
    • 85135250318 scopus 로고    scopus 로고
    • private communication
    • M. Müller, private communication (2004).
    • (2004)
    • Müller, M.1
  • 180
    • 0004480112 scopus 로고    scopus 로고
    • Kluwer Academic Publishers, Great Britain, H. Kubinyi, G. Folkers, Y.C. Martin (Eds.)
    • Kim K.H., Greco G., Novellino E. 3D QSAR in Drug Design 1998, 257. Kluwer Academic Publishers, Great Britain. H. Kubinyi, G. Folkers, Y.C. Martin (Eds.).
    • (1998) 3D QSAR in Drug Design , pp. 257
    • Kim, K.H.1    Greco, G.2    Novellino, E.3
  • 181
    • 0542451678 scopus 로고    scopus 로고
    • Kluwer Academic Publishers, Great Britain, H. Kubinyi, G. Folkers, Y.C. Martin (Eds.)
    • Klebe G. 3D QSAR in Drug Design 1998, 3:87. Kluwer Academic Publishers, Great Britain. H. Kubinyi, G. Folkers, Y.C. Martin (Eds.).
    • (1998) 3D QSAR in Drug Design , vol.3 , pp. 87
    • Klebe, G.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.