Volume 6, Number 1, 1992
Richard M. Jackson, Richard B. Sessions, J. John Holbrook: A prediction of the three-dimensional structure of maize NADP+-dependent malate dehydrogenase which explains aspects of light-dependent regulation unique to plant enzymes. 1-18- David K. Chalmers, Sharon L. A. Munro, Magdy N. Iskander, David J. Craik: Models for the binding of amiodarone to the thyroid hormone receptor. 19-31
- Franca J. M. van der Klein-de Gunst, Jacques H. van Boom, Rob M. J. Liskamp: Computer-aided molecular modeling and design of DNA-inserting molecules. 33-46
- U. Cosentino, G. Moro, D. Pitea, S. Scolastico, Roberto Todeschini, Carlo Scolastico: Pharmacophore identification by molecular modeling and chemometrics: The case of HMG-CoA reductase inhibitors. 47-60
- Hans-Joachim Böhm: The computer program LUDI: A new method for the de novo design of enzyne inhibitors. 61-78
- M. Benkoulouche, M. Cotrait, B. Maigret: Computer simulation of the conformational behaviour of angiotensinogen (6-13) renin substrate. 79-91
Volume 6, Number 2, 1992
- René C. van Schaik, Wilfred F. van Gunsteren, Herman J. C. Berendsen: Conformational search by potential energy annealing: Algorithm and application to cyclosporin A. 97-112
- M. Cotrait, M. Kreissler, J. Hoflack, J.-M. Lehn, B. Maigret: Computational simulations of the conformational behaviour of the adhesive proteins RGDS fragment. 113-130
- Christophe L. M. J. Verlinde, Gabrielle Rudenko, Wim G. J. Hol: In search of new lead compounds for trypanosomiasis drug design: A protein structure-based linked-fragment approach. 131-147
- Rick Gussio, Sovitj Pou, Jih-Hsiang Chen, Gary W. Smythers: A pseudoreceptor docking study of 4, 5-alpha-epoxymorphinans with a range of dielectric constants. 149-158
- W. Brandt, T. Lehmann, T. Hofmann, R. L. Schowen, A. Barth: The probable conformation of substrates recognized by dipeptidyl-peptidase IV and some aspects of the Catalytic mechanism derived from theoretical investigations. 159-174
- Juan J. Perez, Hugo O. Villar, Gilda H. Loew: Characterization of low-energy conformational domains for Met-enkephalin. 175-190
- Brian D. Hudson, Ashley R. George, Martyn G. Ford, David J. Livingstone: Structure-activity relationships of pyrethroid insecticides. Part 2. The use of molecular dynamics for conformation searching and average parameter calculation. 191-201
Volume 6, Number 3, 1992
- Svein G. Dahl, Peter A. Kollman, Shashidhar N. Rao, U. Chandra Singh: Structural changes by sulfoxidation of phenothiazine drugs. 207-222
- Sucha Sudarsanam, G. Duke Virca, Carl J. March, Subhashini Srinivasan: An approach to computer-aided inhibitor design: Application to cathepsin L. 223-233
- David F. V. Lewis, Henri Moereels: The sequence homologies of cytochromes P-450 and active-site geometries. 235-252
- Timo Lotta, Jyrki Taskinen, Reijo Bäckström, Erkki Nissinen: PLS modelling of structure-activity relationships of catechol O-methyltransferase inhibitors. 253-272
- Raymond J. Abraham, Guy H. Grant: Charge calculations in molecular mechanics. IX. * A general parameterisation of the scheme for saturated halogen, oxygen and nitrogen compounds. 273-286
- Philip E. Thompson, David T. Manallack, Frank E. Blaney, Timothy Gallagher: Conformational studies on (+)-anatoxin-a and derivatives. 287-298
Volume 6, Number 4, 1992
- J.-P. Björkroth, M. Peräkylä, T. A. Pakkanen, E. Pohjala: Quantum chemical study on the interaction of some bisphosphonates and Ca2+: The role of molecular electrostatic potentials in the prediction of binding geometry. 303-314
- Piercarlo Fantucci, Elena Mattioli, Anna Maria Villa, Luigi Villa: Conformational behaviour and molecular similarity of some beta1-adrenergic ligands. 315-330
- Carlos Alemán, Modesto Orozco: On the suitability of semiempirical calculations as sources of force field parameters. 331-348
- Mohammed A.-Razzak, Robert C. Glen: Applications of rule-induction in the derivation of quantitative structure-activity relationships. 349-383
- P.-L. Chau, P. M. Dean: Automated site-directed drug design: The generation of a basic set of fragments to be used for automated structure assembly. 385-396
- P.-L. Chau, P. M. Dean: Automated site-directed drug design: Searches of the Cambridge Structural Database for bond lengths in molecular fragments to be used for automated structure assembly. 397-406
- P.-L. Chau, P. M. Dean: Automated site-directed drug design: An assessment of the transferability of atomic residual charges (CNDO) for molecular fragments. 407-426
Volume 6, Number 5, 1992
- Paul Ruelle, Michel Buchmann, Hô Nam-Tran, Ulrich W. Kesselring: Enhancement of the solubilities of polycyclic aromatic hydrocarbons by weak hydrogen bonds with water. 431-448
- Mark D. Paulsen, Rick L. Ornstein: Predicting the product specificity and coupling of cytochrome P450cam. 449-460
- S. L. Chan, P.-L. Chau, J. M. Goodman: Ligand atom partial charges assignment for complementary electrostatic potentials. 461-474
- Yuichi Kato, Atsushi Inoue, Miho Yamada, Nobuo Tomioka, Akiko Itai: Automatic superposition of drug molecules based on their common receptor site. 475-486
- Marc C. Nicklaus, George W. A. Milne, Terrence R. Burke Jr.: QSAR of conformationally flexible molecules: Comparative molecular field analysis of protein-tyrosine kinase inhibitors. 487-504
- Gerhard Bringmann, Stefan Güssregen, Holger Busse: 'ValleyScan': A new two-bond drive technique for the calculation of potential energy surfaces with less computational effort. 505-512
- Andrew C. Good, Edward E. Hodgkin, W. Graham Richards: Similarity screening of molecular data sets. 513-520
- Heinrich R. Karfunkel, Thomas Dressler, Andreas Hirsch: Heterofullerenes: Structure and property predictions, possible uses and synthesis proposals. 521-535
Volume 6, Number 6, 1992
- Alessandra Ricca, Jean M. J. Tronchet, Jacques Weber: Structure-activity relationship between the 3D distribution of the electrophilicity of sugar derivatives and their cytotoxic and antiviral properties. 541-552
- Sylvain Rault, Ronan Bureau, Juan Carlos Pilo, Max Robba: Comparative molecular field analysis of CCK-A antagonists using field-fit as an alignment technique. A convenient guide to design new CCK-A ligands. 553-568
- Deborah A. Loughney, Charles F. Schwender: A comparison of progestin and androgen receptor binding using the CoMFA technique. 569-581
- Gerhard Buchbauer, Susanne Winiwarter, Peter Wolschann: Surface comparisons of some odour molecules: Conformational calculations on sandalwood odour V. 583-592
- Hans-Joachim Böhm: LUDI: rule-based automatic design of new substituents for enzyme inhibitor leads. 593-606
- Guy W. Bemis, Irwin D. Kuntz: A fast and efficient method for 2D and 3D molecular shape description. 607-628
- Christopher J. Cramer, Donald G. Truhlar: AM1-SM2 and PM3-SM3 parameterized SCF solvation models for free energies in aqueous solution. 629-666
data released under the ODC-BY 1.0 license. See also our legal information page
last updated on 2013-06-18T214307 by the dblp team