Publication List: 1988-2001

Wade Group Publications at EMBL : 1992-2001

Wade Publications : 1988-1991


    2001

  1. De Rienzo, F., Gabdoulline,R.R., Menziani,M.C., De Benedetti, P.G. and Wade,R.C.
    Electrostatic Analysis and Brownian Dynamics Simulation of the Association of Plastocyanin and Cytochrome F
    Biophys. J. (2001) 81, 3090-3104.
  2. Kmunicek, J., Luengo,S., Gago,F., Ortiz, A.R., Wade,R.C. and Damborsky,J.
    Comparative Binding Energy (COMBINE) Analysis of the Substrate Specificity of Haloalkane Dehalogenase from Xanthobacter Autotrophicus GJ10
    Biochemistry (2001) 40, 8905-8917, 11288.
  3. Wang,T. and Wade,R.C.
    Comparative Binding Energy (COMBINE) analysis of Influenza Neuraminidase-Inhibitor Complexes
    J. Med. Chem. (2001) 44, 961-971.
  4. Gabdoulline,R.R. and Wade,R.C.
    Protein-protein Association: Investigation of Factors Influencing Association Rates by Brownian Dynamics Simulations
    J. Mol. Biol. (2001) 306, 1139-1155.
  5. Luedemann,S.K., Gabdoulline, R.R., Lounnas,V. and Wade,R.C.
    Substrate access to cytochrome P450cam investigated by molecular dynamics simulations: An interactive look at the underlying mechanisms
    Internet. J. Chem. (2001) 4, 6. [ISSN: 1099-8292] http://www.ijc.com/articles/2001v4/6/
  6. Wade,R.C., Gabdoulline, R.R. and De Rienzo, F.
    Protein Interaction Property Similarity Analysis
    Intl. J. Quant. Chem. (2001) 83, 122-127.
  7. Tomic,S. and Wade,R.C.
    COMBINE Analysis of Nuclear Receptor-DNA Binding Specificity: Comparison of Two Data Sets
    Croat. Chem. Acta. (2001) 74, 295-314.
  8. Ehrlich,L.P. and Wade,R.C.
    Protein-Protein Docking
    Rev. Comp. Chem. (2001) 17, 61-97.
  9. Jalkanen,K.J., Nieminen,R.M., Frimand,K., Bohr,J., Bohr, H., Wade,R.C., Tajkhorshid, E. and Suhai,S.
    A Comparison of Aqueous Solvent Models Used in the Calculation of the Raman and ROA spectra of L-alanine
    Chem. Phys. (2001) 265, 125-151.
  10. Wang,T. and Wade,R.C.
    COMBINE 3D-QSAR analysis of Influenza Neuraminidase Inhibitors
    In ``Rational Approaches to Drug Design: 13th European Symposium on Quantitative Structure-Activity Relationships'' Eds. Holtje, H-D., Sippl,W. (2001), Prous Science S.A., Barcelona, pp78-82.
  11. Wade,R.C.
    Derivation of QSARs using 3D Structural Models of Protein-ligand complexes by COMBINE Analysis
    In ``Rational Approaches to Drug Design: 13th European Symposium on Quantitative Structure-Activity Relationships'' Eds. Holtje, H-D., Sippl,W. (2001), Prous Science S.A., Barcelona, pp23-28.

  12. 2000

  13. Luedemann,S.K., Lounnas, V. and Wade, R.C.
    How do substrates enter and products exit the buried active site of cytochrome P450cam ?
    1. Random expulsion molecular dynamics to investigate ligand access channels and mechanisms

    J. Mol. Biol. (2000) 303, 797-811.
  14. Luedemann,S.K., Lounnas, V. and Wade, R.C.
    How do substrates enter and products exit the buried active site of cytochrome P450cam ?
    2. Steered molecular dynamics and adiabatic mapping of substrate pathways

    J. Mol. Biol. (2000) 303, 813-830.
  15. Das, B., Helms,V., Lounnas, V. and Wade, R.C.
    Multicopy molecular dynamics simulations suggest how to reconcile crystallographic
    and product formation data for camphor enantiomers bound to cytochrome P-450cam

    J. Inorg. Biochem. (2000) 81,121-31
  16. De Rienzo, F., Gabdoulline,R.R., Menziani,M.C. and Wade,R.C.
    Blue Copper Proteins: A Comparative Analysis of their Molecular Interaction Properties
    Protein Science (2000) 9, 1439-54.
  17. Nardi,F., Kemmink,J., Sattler,M. and Wade,R.C.
    The cisProline(i-1)-Aromatic(i) Interaction: Folding of the Ala-cisPro-Tyr peptide characterized by NMR and theoretical approaches
    J. Biomol. NMR (2000) 17, 63-77.
  18. Lamotte-Brasseur,J., Dubus, A. and Wade,R.C.
    pKa calculations for Class C beta-lactamases: The role of Tyr-150
    Proteins (2000) 40, 23-28.
  19. Tomic,S., Nilsson,L. and Wade,R.C.
    Nuclear receptor-DNA binding specificity: a COMBINE and Free-Wilson QSAR analysis
    J. Med. Chem. (2000) 43, 1780-1792.
  20. Tomic,S., Nilsson,L. and Wade,R.C.
    COMBINE and Free-Wilson QSAR analysis of nuclear receptor - DNA binding
    In ``Molecular Modeling and Prediction of Bioactivity''
    Eds. Gundertofte K. and Jorgensen F. S.
    Plenum (2000), Kluwer Academic/Plenum Publishers, New York, 269-270.

    1999

  21. Gabdoulline,R.R., Wade,R.C. and Walter,D.
    MolSurfer: 2D maps to navigate 3D structures of proteins and their complexes
    Trends in Biochem. Sci. (1999) 24, 285-287.
  22. Blomberg,N., Gabdoulline,R.R., Nilges,M. and Wade,R.C.
    Classification of Protein Sequences by Homology Modeling and Quantitative Analysis of Electrostatic Similarity
    Proteins (1999) 37, 379-387.
  23. Nielsen,J.E., Andersen,K.V., Honig,B., Hooft,R.W.W., Klebe,G., Vriend,G. and Wade,R.C.
    Improving macromolecular electrostatics calculations
    Protein Eng (1999) 12, 657-662.
  24. Linge,J.P., Nilges,M. and Ehrlich,L.
    StarDOM: From STAR Format to XML
    J. Biomol. NMR (1999) 15, 169-172.
  25. Elcock,A.H., Gabdoulline,R.R., Wade,R.C. and McCammon,J.A.
    Computer Simulation of Protein-Protein Association Kinetics: Acetylcholinesterase-Fasciculin
    J. Mol. Biol. (1999) 291, 149-162.
  26. Gabdoulline,R.R. and Wade,R.C.
    On the Protein-Protein Diffusional Encounter Complex
    J. Mol. Recogn. (1999) 12, 226-234.
  27. Ibragimova,G. and Wade,R.C.
    Stability of the beta-sheet of the WW domain: A Molecular Dynamics Simulation Study
    Biophys. J. (1999) 77, 2191-2198.
  28. Bitomsky,W. and Wade,R.C.
    Docking of Glycosaminoglycans to Heparin-binding Proteins: Validation for aFGF, bFGF and Antithrombin and Application to IL-8
    J. Am. Chem Soc. (1999), 121, 3004 - 3014.

  29. Lounnas,V., Luedemann,S.K. and Wade,R.C.
    Towards molecular dynamics simulations of large proteins with a hydration shell at constant presssure
    Biophys. Chem. (1999) 78, 157-182.
  30. Lamotte-Brasseur,J., Lounnas,V., Raquet,X. and Wade,R.C.
    pKa calculations for class A beta-lactamases: influence of substrate binding.
    Protein Sci (1999) 8, 404-409.
  31. Nardi,F. and Wade,R.C.
    Ways and Means to Enhance the Configurational Sampling of Small Peptides in Aqueous Solution in Molecular Dynamics Simulations
    In ``Molecular Dynamics: From Classical to Quantum Methods'' Theoretical and Computational Chemistry Book Series, Vol. 7,
    Eds. Balbuena,P.B. and Seminario,J.M.
    Elsevier Science: Amsterdam, Netherlands (1999), Ch. 21, 859-898.
  32. Knapp-Mohammady,M., Jalkanen,K.J., Nardi,F., Wade,R.C., Suhai,S.
    L-Alanyl-L-alanine in the zwitterionic state: structures determined in the presence
    of explicit water molecules and with continuum models using density functional theory

    Chemical Physics (1999) 240, 63-77.

    1998

  33. Ringrose,L., Lounnas,V., Ehrlich,L., Buchholz,F., Wade,R.C., Stewart,F.A.
    Comparative Kinetic Analysis of FLP and Cre Recombinases: Mathematical Models for DNA Binding and Recombination
    Journal of Molecular Biology (1998) 284, 363-384.
  34. Worth,G., Nardi,F. and Wade,R.C.
    Use of Multiple Molecular Dynamics Trajectories to Study Biomolecules in Solution: The YTGP Peptide
    J. Phys. Chem. (1998) 32, 6260-6272.
  35. Wade,R.C., Gabdoulline,R.R., Luedemann,S.K. and Lounnas,V.
    Electrostatic steering and ionic tethering in enzyme-ligand binding: Insights from simulations
    Proc. Natl. Acad. Sci. USA (1998) 95, 5942-5949, (and colloquium cover illustration).
  36. Tomic,S., Gabdoulline,R.R., Kojic-Prodic,B. and Wade,R.C.
    Classification of auxin related compounds based on similarity of their interaction fields: Extension to a new set of compounds
    Internet J. Chem. (1998) 1, 26.
  37. Ibragimova,G. and Wade,R.C.
    Importance of explicit salt ions for protein stability in molecular dynamics simulation
    Biophys. J. (1998) 74, 2906-2911.
  38. Helms,V. and Wade,R.C.
    Computational Alchemy to Calculate Absolute Protein-Ligand Binding Free Energy
    J. Am. Chem. Soc. (1998) 120, 2710-2713.
  39. Helms,V. and Wade,R.C.
    The Hydration Energy Landscape of the Active Site Cavity in Cytochrome P450cam
    Proteins (1998) 32, 381-396.
  40. Gabdoulline,R.R. and Wade,R.C.
    Brownian dynamics simulation of protein-protein diffusional encounter
    In "Computer Simulations and Molecular Modeling Approaches to Biological Systems: Concepts and Applications",
    Methods (1998) 3, 329-341.
  41. Wade,R.C., Gabdoulline,R.R. and Luty,B.A.
    Species dependence of enzyme-substrate encounter rates for triose phosphate isomerases
    Proteins (1998) 31, 406-416, (and cover illustration).
  42. Madura,J.D., Briggs,J.M., Wade,R.C. and Gabdoulline,R.R.
    Brownian Dynamics
    In ``Encyclopedia of Computational Chemistry''
    Eds. Schleyer,P.v.R., Allinger,N.L., Clark,T., Gasteiger,J., Kollman,P.A. and Schaefer,H.F., Schreiner,P.R.
    John Wiley Sons: Chichester, UK, (1998) 1, 141-154.
  43. Tomic,S., Gabdoulline,R.R., Kojic-Prodic,B. and Wade,R.C.
    Classification of auxin plant hormones by interaction property similarity indices
    J. Comput. Aided Mol. Des. (1998) 12, 63-79.
  44. Ehrlich,L., Reczko,M., Bohr,H. and Wade,R.C.
    Prediction of protein hydration sites from sequence by modular neural networks
    Protein Eng. (1998) 11, 11-19.
  45. Wade,R.C., Ortiz,A.R. and Gago,F.
    Comparative Binding Energy Analysis
    In ``3D QSAR in Drug Design. Volume 2: Ligand Protein Interactions and Molecular Similiarity'' and
    Perspectives in Drug Discovery and Design (1998) 9, 19-34.
    Eds. Kubinyi,H., Folkers,G. and Martin,Y.
    Kluwer Academic Publishers, Dordrecht, The Netherlands. (1998).
  46. Wade,R.C. and Luedemann,S.
    Computational strategies for modeling receptor flexibility in studies of receptor-ligand interactions
    in "Experimental and Computational Approaches in Structure Based Drug Design", Ed. P. W. Codding, NATO ASI Series, Kluwer, Dortrecht (1998) 41-52.
  47. Wade,R.C., Sobolev,V., Ortiz,A.R. and Peters,G.
    Computational approaches to modeling receptor flexibility upon ligand binding: Application to interfacially activated enzymes
    in "Experimental and Computational Approaches in Structure Based Drug Design", Ed. P. W. Codding, NATO ASI Series, Kluwer, Dortrecht (1998) 223-232.

    1997

  48. Wade,R.C.
    'Flu' and Structure Based Drug Design
    Structure (1997) 5, 1139-1146.
  49. Raquet,X.,Lounnas,V., Lamotte-Brasseur,J., Frere,J.M. and Wade,R.C.
    pKa Calculations for Class A Beta-lactamases: Methodological and Mechanistic Implications
    Biophys. J. (1997) 73, 2416-2426.
  50. Sobolev,V., Moallem,T.M., Wade,R.C., Vriend,G. and Edelman,M.
    CASP2 molecular docking predictions with the LIGIN software
    Proteins (1997) Suppl 1, 210-214.
  51. Luedemann,S.K., Carugo,O. and Wade,R.C.
    Substrate Access to Cytochrome P450cam: a Comparison of a Thermal Motion Pathway Analysis with Molecular Dynamics Simulation Data
    J. Mol. Model. (1997) 3, 369-374.
  52. Nardi,F., Worth,G.A. and Wade,R.C.
    Local interactions of aromatic residues in short peptides in aqueous solution: a combined database and energetic analysis
    Folding Design (1997) 2, S62-68.
  53. Lounnas,V. and Wade,R.C.
    Exceptionally stable salt-bridges in cytochrome P450cam have functional roles
    Biochemistry (1997) 36, 5402-5417.
  54. Gabdoulline,R.R. and Wade,R.C.
    Simulation of the Diffusional Association of Barnase and Barstar
    Biophys. J. (1997) 72, 1917-1929, (and cover illustration).
    Publication
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  55. Ortiz,A.R., Pastor, M., Palomer,A., Cruciani,G., Gago,F. and Wade,R.C.
    Reliability of CoMFA Models:
    Effects of Data Scaling and Variable Selection Using a Set of Human Synovial Fluid Phospholipase A2 Inhibitors

    J. Med. Chem. (1997) 40, 1136-1148, 4168.
  56. Helms,V. and Wade,R.C.
    Free energies of hydration from thermodynamic integration:
    A comparison of molecular mechanics force fields and evaluation of calculations accuracy

    J. Comp. Chem. (1997) 18, 449-462.

    1996

  57. Gabdoulline,R.R. and Wade,R.C.
    Analytically defined surfaces to analyze molecular interaction properties
    J. Mol. Graph. (1996) 14, 341-353.
  58. Demchuk,E. and Wade,R.C.
    Improving the Continuum Dielectric Approach to Calculating pKas of Ionizable Groups in Proteins
    J. Phys. Chem. (1996) 100, 17373-17387.
  59. Wade,R.C. and Oschkinat,H.
    Influence of glycosylation on the activity of rG-CSFs: in vitro studies: molecular structure and modeling
    Intl. J. Hematology (1996) 64 Suppl. 2, S1-S2, S7-S8.
  60. Schulze,H., Hui Bon Hoa,G., Helms,V., Wade,R.C. and Jung,C.
    Structural Changes in cytochrome P-450cam effected by the binding of the enantiomers (1R)-Camphor and (1S)-Camphor
    Biochemistry (1996) 35, 14127-14138.
  61. Wade,R.C., Lounnas,V., Helms,V.,Hui Bon Hoa,G., Di Primo,C., Deprez,E., Barret,C., Kozin,S., Jung,C., Schulze,H., Contzen,J., Mouro,C., Gill,E., Simonneaux,G., Bondon,A., LeGrand,N. and Schlichting,I.
    Fundamentals of Enzyme-Ligand Interactions in Cytochrome P450cam
    In "Perspectives on Protein Engineering" (Ed. M.J. Geisow), 3, BIODIGM, Nottingham (1996).
  62. Worth,G.A., Lecuyer,C. and Wade,R.C.
    TRAJAN: A Tool to Analyze Trajectories from Molecular Simulations
    J. Mol. Graph. (1996) 14, 173-182, 146-147.
  63. Peters,G.H., Olsen,O.H., Svendsen,A. and Wade,R.C.
    Theoretical investigation of the dynamics of the Active Site Lid in Rhizomucor Miehei Lipase
    Biophys. J. (1996) 71, 119-129.
  64. Reimer,N., Haenssgen,S., and Tichy,W.F.
    Dynamically adapting the degree of parallelism with reflexive programs
    In "Proceedings of the Third International Workshop on Parallel Algorithms for Irregularly Structure Problems", Eds. Ferreira,A., Rolim,J., Saad,Y. and Yang, T., Springer, (1996) Lecture Notes in Computer Science, 1117, 313-318.
  65. Sobolev,V., Wade,R.C., Vriend,G. and Edelman,M.
    Molecular Docking Using Surface Complementarity
    Proteins (1996) 25, 120-129.
  66. Gabdoulline,R.R. and Wade,R.C.
    Effective charges for Macromolecules in Solvent
    J. Phys. Chem. (1996) 100, 3868-3878.
  67. Helms,V., Deprez,E., Gill,E., Barret,C., Hui Bon Hoa,G. and Wade,R.C.
    Improved binding of cytochrome P450cam substrate analogues designed to fill extra space in the substrate binding pocket
    Biochemistry (1996) 35, 1485-1499.
  68. Wade,R.C.
    Brownian dynamics simulations of enzyme-substrate encounter
    Biochem. Soc. Trans. (1996) 24, 254-259.

    1995

  69. Ortiz,A.R., Pisabarro,M.T., Gago,F. and Wade,R.C.
    Prediction of Drug Binding Affinities by Comparative Binding Energy Analysis: Application to Human Synovial Fluid Phospholipase A2 Inhibitors
    In ``QSAR and Molecular Modelling: Concepts, Computational Tools and Biological Applications''
    Eds. Sanz,F., Giraldo,J., Manaut,F.
    J.R. Prous Science Publishers, Barcelona, (1995) pp439-443.
  70. Worth,G. and Wade,R.C.
    On the Aromatic - (i+2) Amine Interaction in Peptides
    J. Phys. Chem. (1995) 99, 17473-17482.
  71. Wade,R.C.
    Simulation of enzyme-substrate interactions: the diffusional encounter step
    Acta Bioch. Polon. (1995) 42, 419-425.
  72. Worth,G. and Wade,R.C.
    Molecular Dynamics Study of Short Peptide Sequences from BPTI displaying aromatic-amide interactions
    AIP Conference Proceedings (1995) 330, 410.
  73. Degenhardt,M. and Wade,R.C.
    De novo design of ligands to block substrate access to cytochrome P450cam
    J. Mol. Mod. (1995) 1, 93.
  74. Madura,J.D., Briggs,J.M., Wade,R.C., Davis,M.E., Luty,B.A., Ilin,A., Antosiewicz,J., Gilson,M.K., Bagheri,B., Scott, L.R. and McCammon,J.A.
    Electrostatics and Diffusion of Molecules in Solution: Simulations with the University of Houston Brownian Dynamics Program
    Comp. Phys. Comm. (1995) 91, 57-95.
  75. Helms,V. and Wade,R.C.
    Thermodynamics of Water Mediating Protein-Ligand Interactions in Cytochrome P450cam: A Molecular Dynamics Study
    Biophys. J. (1995) 69, 810-824.
  76. Ortiz,A.R., Pisabarro,M.T., Gago,F. and Wade,R.C.
    Prediction of Drug Binding Affinities by Comparative Binding Energy Analysis
    J. Med. Chem. (1995) 38, 2681-2691.

    1994

  77. Madura,J.D., Davis,M.E., Gilson,M.K., Wade,R.C., Luty,B.A. and McCammon,J.A.
    Biological Applications of Electrostatic Calculations and Brownian Dynamics Simulations
    Comp. Chem. Rev. (1994) 5, 229-267.
  78. Pisabarro,M.T., Palomer,A., Ortiz,A.R., Wade,R.C., Gago,F., Mauleon,D. and Carganico,G.
    Rational Drug Design: GRID- and LUDI-based Structural Modifications
    of a Human Synovial Fluid Phospholipase A2 Inhibitor Leading to Enhanced Activity.

    J. Mol. Graph. (1994) 12, 72.
  79. Wade,R.C., Luty,B.A., Demchuk,E., Madura,J.D., Davis,M.E., Briggs,J.M. and McCammon,J.A.
    Simulation of Enzyme-Substrate Encounter with Gated Active Sites
    Nature Struct. Biol. (1994) 1, 65-69.
  80. Pisabarro,M.T., Ortiz,A.R., Palomer,A., Cabre,F., Garcia,L., Wade,R.C., Gago,F., Mauleon,D. and Carganico,G.
    Rational Modification of Human Synovial Fluid Phospholipase A2 Inhibitors
    J. Med. Chem. (1994) 37, 337-341.
  81. Demchuk,E., Mueller,T., Oschkinat,H., Sebald, W. and Wade,R.C.
    Receptor binding properties of four-helix-bundle growth factors deduced from electrostatic analysis
    Protein Science (1994) 3, 920-935, (and cover illustration).
  82. Pisabarro,M.T., Ortiz,A.R., Serrano,L. and Wade,R.C.
    Homology Modeling of the Abl-SH3 domain
    Proteins (1994) 20, 203-215.

    1993

  83. Luty,B.A., Wade,R.C., Madura,J.D., Davis,M.E., Briggs,J.M. and McCammon,J.A.
    Brownian Dynamics Simulations of Diffusional Encounters between Triose Phosphate Isomerase
    and Glyceraldhyde Phosphate: Electrostatic Steering of Glyceraldehyde Phosphate

    J. Phys. Chem. (1993) 97, 233-237.
  84. Wade,R.C., Davis,M.E., Luty,B.A., Madura,J.D. and McCammon,J.A.
    Gating of the Active Site of Triose Phosphate Isomerase:
    Brownian Dynamics Simulations of Flexible Peptide Loops in the Enzyme

    Biophys. J. (1993) 64, 9-15.
  85. Wade,R.C., Clark,K. and Goodford,P.J.
    Further Development of Hydrogen-Bond Functions for Use in Determining
    Energetically Favorable Binding Sites on Molecules of Known Structure.
    1. Ligand Probe Groups with the Ability To Form Two Hydrogen Bonds

    J. Med. Chem. (1993) 36, 140-147.
  86. Wade,R.C. and Goodford,P.J.
    Further Development of Hydrogen-Bond Functions for Use in Determining
    Energetically Favorable Binding Sites on Molecules of Known Structure.
    2. Ligand Probe Groups with the Ability To Form More Than Two Hydrogen Bonds

    J. Med. Chem. (1993) 36, 148-156.
  87. Demchuk,E., Vihinen,M., Wade,R. and Korpela,T.
    Modeling three-dimensional structure and electrostatics of alkali-stable cyclomaltodextrin glucanotransferase.
    In ``Stability and Stabilization of Enzymes''
    Eds. van der Tweel,W.J.J., Harder,A. and Buitelaar,R.M.
    Elsevier, Netherlands. (1993) pp291-298.
  88. Wade,R.C., Bohr,H. and Wolynes,P.G.
    Use of neural networks to predict hydration sites in proteins.
    In ``Trends in QSAR and Molecular Modelling '92''
    Ed. Wermuth,C.G.
    ESCOM, Leiden, (1993) pp396-397.
  89. Wade,R.C.
    Molecular Interaction Fields.
    In ``3D QSAR in Drug Design. Theory, Methods and Applications''
    Ed. Kubinyi,H.
    ESCOM, Leiden, (1993), pp486-505.

    1992

  90. Wade,R.C. and McCammon,J.A.
    Binding of an Antiviral Agent to a Sensitive and a Resistant Human Rhinovirus.
    Computer Simulations Studies with Sampling of Amino Acid Side-chain Conformations.
    I Mapping the Rotamers of Residue 188 of Viral Protein 1

    J. Mol. Biol. (1992) 225, 679-696.
  91. Wade,R.C. and McCammon,J.A.
    Binding of an Antiviral Agent to a Sensitive and a Resistant Human Rhinovirus.
    Computer Simulations Studies with Sampling of Amino Acid Side-chain Conformations.
    II. Calculations of Free-energy Differences by Thermodynamic Integration

    J. Mol. Biol., (1992) 225, 697-712.
  92. Wade,R.C., Bohr,H. and Wolynes,P.G.
    Prediction of Water Binding Sites on Proteins by Neural Networks
    J. Am. Chem. Soc. (1992), 114, 8284-8285.

    1991

  93. Wade,R.C., Mazor,M.H., McCammon,J.A. and Quiocho,F.A.
    A Molecular Dynamics Study of Thermodynamic and Structural Aspects of the Hydration of Cavities in Proteins.
    Biopolymers (1991) 31, 919-931.

    1990

  94. Wade,R.C.
    An Approach to the Design of Anti-Influenza Agents
    In ``Use of X-Ray Crystallography in the Design of Antiviral Agents''
    Eds. Laver,G. and Air,G.
    Academic Press, Inc., San Diego (1990) pp61-74.
  95. Wade,R.C.
    Solvation of the Active Site of Cytochrome P450-cam.
    J. Comp. Aided Mol. Des. (1990) 4, 199-204.
  96. Wade,R.C., Mazor,M.H., McCammon,J.A. and Quiocho,F.A.
    Hydration of Cavities in Proteins: a Molecular Dynamics Approach.
    J. Am. Chem. Soc. (1990) 112, 7057-7059.

    1989

  97. Wade,R.C. and Goodford,P.J.
    The Role of Hydrogen-bonds in Drug Binding
    In ``Computer-assisted Modeling of Receptor-Ligand Interactions. Theoretical Aspects and Applications to Drug Design''
    Ed. Golombek,A., Alan R. Liss, Inc. New York
    Prog. Clin. Biol. Res. (1989) 289, pp433-444.
  98. Boobbyer,D.N.A., Goodford,P.J., McWhinnie,P.M. and Wade,R.C.
    New Hydrogen-bond Potentials for Use in Determining Energetically Favourable Binding Sites on Molecules of Known Structure.
    J. Med. Chem. (1989) 32, 1083-1094.
  99. Reynolds,C.A., Wade,R.C. and Goodford,P.J.
    Identifying Targets for Bioreductive Agents
    J. Mol. Graph. (1989) 7, 103-108.

    1988

  100. Wade,R.C. and Goodford,P.J.
    The Use of Molecular Graphics in the Design of Anti-influenza Agents
    Br. J. Pharmac. Proc. Suppl. (1988) 95, 588P.
  101. Wade,R.C
    Ligand-Macromolecule Interactions
    D.Phil. Thesis, University of Oxford (1988).










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