Journal: Journal of Computer-Aided Molecular Design

Volume 6, Issue 6

541 -- 552Alessandra 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
553 -- 568Sylvain 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
569 -- 581Deborah A. Loughney, Charles F. Schwender. A comparison of progestin and androgen receptor binding using the CoMFA technique
583 -- 592Gerhard Buchbauer, Susanne Winiwarter, Peter Wolschann. Surface comparisons of some odour molecules: Conformational calculations on sandalwood odour V
593 -- 606Hans-Joachim Böhm. LUDI: rule-based automatic design of new substituents for enzyme inhibitor leads
607 -- 628Guy W. Bemis, Irwin D. Kuntz. A fast and efficient method for 2D and 3D molecular shape description
629 -- 666Christopher J. Cramer, Donald G. Truhlar. AM1-SM2 and PM3-SM3 parameterized SCF solvation models for free energies in aqueous solution

Volume 6, Issue 5

431 -- 448Paul Ruelle, Michel Buchmann, Hô Nam-Tran, Ulrich W. Kesselring. Enhancement of the solubilities of polycyclic aromatic hydrocarbons by weak hydrogen bonds with water
449 -- 460Mark D. Paulsen, Rick L. Ornstein. Predicting the product specificity and coupling of cytochrome P450cam
461 -- 474S. L. Chan, P.-L. Chau, J. M. Goodman. Ligand atom partial charges assignment for complementary electrostatic potentials
475 -- 486Yuichi Kato, Atsushi Inoue, Miho Yamada, Nobuo Tomioka, Akiko Itai. Automatic superposition of drug molecules based on their common receptor site
487 -- 504Marc C. Nicklaus, George W. A. Milne, Terrence R. Burke Jr.. QSAR of conformationally flexible molecules: Comparative molecular field analysis of protein-tyrosine kinase inhibitors
505 -- 512Gerhard Bringmann, Stefan Güssregen, Holger Busse. ValleyScan : A new two-bond drive technique for the calculation of potential energy surfaces with less computational effort
513 -- 520Andrew C. Good, Edward E. Hodgkin, W. Graham Richards. Similarity screening of molecular data sets
521 -- 535Heinrich R. Karfunkel, Thomas Dressler, Andreas Hirsch. Heterofullerenes: Structure and property predictions, possible uses and synthesis proposals

Volume 6, Issue 4

303 -- 314J.-P. Björkroth, M. Peräkylä, T. A. Pakkanen, E. Pohjala. Quantum chemical study on the interaction of some bisphosphonates and Ca:::2+:::: The role of molecular electrostatic potentials in the prediction of binding geometry
315 -- 330Piercarlo Fantucci, Elena Mattioli, Anna Maria Villa, Luigi Villa. Conformational behaviour and molecular similarity of some beta::1::-adrenergic ligands
331 -- 348Carlos Alemán, Modesto Orozco. On the suitability of semiempirical calculations as sources of force field parameters
349 -- 383Mohammed A-Razzak, Robert C. Glen. Applications of rule-induction in the derivation of quantitative structure-activity relationships
385 -- 396P.-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
397 -- 406P.-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
407 -- 426P.-L. Chau, P. M. Dean. Automated site-directed drug design: An assessment of the transferability of atomic residual charges (CNDO) for molecular fragments

Volume 6, Issue 3

207 -- 222Svein G. Dahl, Peter A. Kollman, Shashidhar N. Rao, U. Chandra Singh. Structural changes by sulfoxidation of phenothiazine drugs
223 -- 233Sucha Sudarsanam, G. Duke Virca, Carl J. March, Subhashini Srinivasan. An approach to computer-aided inhibitor design: Application to cathepsin L
235 -- 252David F. V. Lewis, Henri Moereels. The sequence homologies of cytochromes P-450 and active-site geometries
253 -- 272Timo Lotta, Jyrki Taskinen, Reijo Bäckström, Erkki Nissinen. PLS modelling of structure-activity relationships of catechol O-methyltransferase inhibitors
273 -- 286Raymond J. Abraham, Guy H. Grant. Charge calculations in molecular mechanics. IX. * A general parameterisation of the scheme for saturated halogen, oxygen and nitrogen compounds
287 -- 298Philip E. Thompson, David T. Manallack, Frank E. Blaney, Timothy Gallagher. Conformational studies on (+)-anatoxin-a and derivatives

Volume 6, Issue 2

97 -- 112René C. van Schaik, Wilfred F. van Gunsteren, Herman J. C. Berendsen. Conformational search by potential energy annealing: Algorithm and application to cyclosporin A
113 -- 130M. Cotrait, M. Kreissler, J. Hoflack, J.-M. Lehn, B. Maigret. Computational simulations of the conformational behaviour of the adhesive proteins RGDS fragment
131 -- 147Christophe 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
149 -- 158Rick Gussio, Sovitj Pou, Jih-Hsiang Chen, Gary W. Smythers. A pseudoreceptor docking study of 4, 5-alpha-epoxymorphinans with a range of dielectric constants
159 -- 174W. 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
175 -- 190Juan J. Perez, Hugo O. Villar, Gilda H. Loew. Characterization of low-energy conformational domains for Met-enkephalin
191 -- 201Brian 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

Volume 6, Issue 1

1 -- 18Richard 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
19 -- 31David K. Chalmers, Sharon L. A. Munro, Magdy N. Iskander, David J. Craik. Models for the binding of amiodarone to the thyroid hormone receptor
33 -- 46Franca 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
47 -- 60U. 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
61 -- 78Hans-Joachim Böhm. The computer program LUDI: A new method for the de novo design of enzyne inhibitors
79 -- 91M. Benkoulouche, M. Cotrait, B. Maigret. Computer simulation of the conformational behaviour of angiotensinogen (6-13) renin substrate