Abstract
The aim of this article is to give an overview of recent developments in Gaussian ‘shape methods’, with an emphasis on their advantages in biological and macromolecular applications.
Keywords
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.
This is a preview of subscription content, log in via an institution.
Buying options
Tax calculation will be finalised at checkout
Purchases are for personal use only
Learn about institutional subscriptionsPreview
Unable to display preview. Download preview PDF.
References
Mezey, P.G., Shape in Chemistry, VCH, New York, NY, 1993.
Grant, J.A. and Pickup, B.T., J. Phys. Chem., 99(1995)3503.
Grant, J.A. and Pickup, B.T., J. Phys. Chem., 100 (1996) 2456.
Grant, J.A., Gallardo, M.A. and Pickup, B.T., J. Comput. Chem., 17 (1996) 1653.
Boys, S.F., Proc. R. Soc. London, Ser. A, 200(1950)542.
Diamond, R., Acta Crystallogr., Sect. A, 27(1971)436.
Marshall, G.R. and Barry, C.D., Abstr. Am. Crystallogr. Assoc., Honolulu, HI, 1979.
Marshall, G.R., Barry, C.D., Bosshard, H.E., Dammkoehler, R.A. and Dunn, D.A., Computer-Assisted Drug Design, ACS Symposium Series, Vol. 112, American Chemical Society, Washington, DC, 1979, pp. 205–226.
Kostrowicki, J., Piela, L., Cherayil, B.J. and Scheraga, H.A., J. Phys. Chem., 95(1991)4113.
Kearsley, S.K., Tetrahedron Comput. Methodol., 3(1990)615.
Good, A.C., Hodgkin, E.E. and Richards, W.G., J. Chem. Inf. Comput. Sci., 32(1992)188.
Good, A.C. and Richards, W.G., J. Chem. Inf. Comput. Sci., 33(1993)112.
Grant, J.A. and Nicholls, A., in preparation.
Allen, F.H., Davies, J.E., Galloy, J.J., Johnson, O., Kennard, O., Macrae, C.F., Mitchell, E.M., Mitchell, G.F., Smith, J.M. and Watson, D.G., J. Chem. Inf. Comput. Sci., 31(1991)187.
Allen, F.H. and Kennard, O., Chem. Design Autom. News, 8(1993)31.
Bernstein, F.C., Koetzle, T.F., Williams, G.J.B,, Meyer Jr., E.F., Brice, M.D., Rodgers, J.R., Kennard, O., Shimanouchi, T. and Tasumi, M., J. Mol. Biol., 112(1977)535.
Sudarsanam, S., Duke, G., March, C.J. and Srinivasan, S., J. Comput.-Aided Mol. Design, 6(1992)223.
Cosgrove, D.A. and Kenny, P.W., J. Mol. Graph., 14(1996)1.
Platt, D.E. and Silverman, B.D., J. Comput. Chem., 17(1996)358.
Silverman, B.D. and Platt, D.E., J. Med. Chem., 39 (1996) 2129.
Leicester, S.E., Finney, J.L. and Bywater, R.P., J. Mol. Graph., 6(1988)104.
Carson, M., J. Comput.-Aided Mol. Design, 10(1996)273.
Stone, A.J., Chem. Phys. Lett., 83(1981)233.
Stone, A.J. and Alderton, M., Mol. Phys., 56 (1985) 1047.
Masek, B.B., Merchant, A. and Matthew, J.B., Proteins, 17(1993)193.
Cherfils, J. and Janin, J., Curr. Opin. Struct. Biol., 3(1993)265.
Lybrand, T., Curr. Opin. Struct. Biol., 5(1995)224.
Masek, B., Molecular Similarity in Drug Design, Blackie Academic, London, 1995.
Bamborough, P. and Cohen, F.E., Curr. Opin. Struct. Biol., 6(1996)236.
Strynadka, N.C.J., Eisenstein, M., Katchalski-Katzir, E., Shoichet, B.K., Kuntz, I.D., Abagyan, R., Totrov, M., Janin, J., Cherfils, J., Zimmerman, F., Olson, A., Duncan, B., Rao, M., Jackson, R., Sternberg, M. and James, M.N.G., Nat. Struct. Biol., 3(1996)233.
Kuntz, I.D., Blaney, J.M., Oatley, S.J., Langridge, R. and Ferrin, T.E., J. Mol. Biol., 161(1982)269.
Roe, D.C. and Kuntz, I.D., Pharm. News, 2(1995)13.
Shoichet, B.K. and Kuntz, I.D., Chem. Biol., 3(1996)151.
Wodak, S.J. and Janin, J., J. Mol. Biol., 124(1978)323.
Jiang, F. and Kim, S., J. Mol. Biol., 219(1991)79.
Kirkpatrick, S., Gelatt, C.D. and Vecchi, M.P., Science, 220(1983)671.
Kostrowicki, J. and Scheraga, H.A., J. Phys. Chem., 96(1992)7442.
Vyas, N.K., Vyas, M.N. and Quiocho, F.A., Science, 242 (1988) 1290.
Bolin, J.T., Filman, D.J., Matthews, D.A., Hamlin, R.C. and Kraut, J., J. Biol. Chem., 257(1982)13650.
Borah, B., Chen, C., Egan, W., Miller, M., Wlodawer, A. and Cohen, J.S., Biochemistry, 24 (1985) 2058.
Ji, X., Zhang, P., Armstrong, R.N. and Gilliland, G.L., Biochemistry, 31(1992)10169.
Wang, J., Mauro, J.M., Edwards, S.L., Oatley, S.J., Fishel, L.A. and Ashford, V.A., Biochemistry, 29(1990)7160.
Weber, P.C., Ohlendorf, D.H., Wendoloski, J.J. and Salemme, F.R., Science, 243(1989)85.
Lam, P.Y.S., Jadhav, P.K., Eyermann, C.J., Hodge, C.N., Ru, Y., Bacheler, L.T., Meek, J.L., Otto, M.J., Rayner, M.M., Wong, Y.N., Chang, C., Weber, P.C., Jackson, D.A., Sharpe, T.R. and Erickson-Viitanen, S., Science, 263(1994)380.
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 1997 Springer Science+Business Media Dordrecht
About this chapter
Cite this chapter
Grant, J.A., Pickup, B.T. (1997). Gaussian shape methods. In: van Gunsteren, W.F., Weiner, P.K., Wilkinson, A.J. (eds) Computer Simulation of Biomolecular Systems. Computer Simulations of Biomolecular Systems, vol 3. Springer, Dordrecht. https://doi.org/10.1007/978-94-017-1120-3_5
Download citation
DOI: https://doi.org/10.1007/978-94-017-1120-3_5
Publisher Name: Springer, Dordrecht
Print ISBN: 978-90-481-8528-3
Online ISBN: 978-94-017-1120-3
eBook Packages: Springer Book Archive