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Journal of Computer-Aided Molecular Design, Volume 4
Volume 4, Number 1, March 1990
- James J. P. Stewart:
MOPAC: A semiempirical molecular orbital program. 1-103
Volume 4, Number 2, June 1990
- Bernadette Arnoux, Anne Lecroisey, Arnaud Ducruix:
Modeling of protease I collagenolytic enzyme from the fiddler crab Uca pugilator. 107-116 - Gilles Klopman, Mario Dimayuga:
Computer Automated Structure Evaluation (CASE) of the teratogenicity of retinoids with the aid of a novel geometry index. 117-130 - Henri Moereels, Ludo Bie, Jan P. Tollenaere:
CGEMA and VGAP: a Colour Graphics Editor for Multiple Alignment using a Variable GAP penalty. Application to the muscarinic acetylcholine receptor. 131-145 - Howard Broughton, P. R. Woodward:
A semiempirical SCF-MO study of the tautomeric forms of 3-acetyl tetronic- and tetramic acids. 147-153 - Takahiro Suzuki, Yoshihiro Kudo:
Automatic log P estimation based on combined additive modeling methods. 155-198 - Rebecca C. Wade
:
Solvation of the active site of cytochrome P450-cam. 199-204 - Richard A. Lewis:
Automated site-directed drug design: Approaches to the formation of 3D molecular graphs. 205-210
Volume 4, Number 3, September 1990
- David A. Langs, Phyllis D. Strong, David J. Triggle:
Receptor model for the molecular basis of tissue selectivity of 1, 4-dihydropyridine calcium channel drugs. 215-230 - Catherine Burt, W. Graham Richards:
Molecular similarity: The introduction of flexible fitting. 231-238 - Prem K. C. Paul, P. A. Burney, Malcolm M. Campbell, David J. Osguthorpe:
The conformational preferences of γ-lactam and its role in constraining peptide structure. 239-253 - Wolfgang Heiden, Michael Schlenkrich, Jürgen Brickmann:
Triangulation algorithms for the representation of molecular surface properties. 255-269 - Andrew R. Leach
Automated conformational analysis: Algorithms for the efficient construction of low-energy conformations. 271-282 - Raymond J. Abraham, Ian S. Haworth:
Molecular modelling of poly(aryl ether ketones). I. Aryl··aryl interactions in crystal structures. 283-294 - M. T. Barakat, P. M. Dean:
Molecular structure matching by simulated annealing. I. A comparison between different cooling schedules. 295-316 - M. T. Barakat, P. M. Dean:
Molecular structure matching by simulated annealing. II. An exploration of the evolution of configuration landscape problems. 317-330
Volume 4, Number 4, December 1990
- Chris M. W. Ho, Garland R. Marshall
Cavity search: An algorithm for the isolation and display of cavity-like binding regions. 337-354 - Ramiro Medina, Klaus Müller:
Molecular modeling studies on the urease active site and the enzyme-catalyzed urea hydrolysis. 355-367 - Barry Robson, Eric Platt:
Comparison of the X-ray structure of baboon α-lactalbumin and the tertiary predicted computer models of human α-lactalbumin. 369-379 - Ulf Norinder
Experimental design based 3-D QSAR analysis of steroid-protein interactions: Application to human CBG complexes. 381-389 - Hans-Dieter Höltje, Anita Batzenschlager:
Conformational analyses on histamine H2-receptor antagonists. 391-402 - C. Ch. Navajas, Luis A. Montero
Theoretical models for the conformations and the protonation of triacetonamine. 403-409 - Modesto Orozco
A practical procedure for the determination of electrostatic charges of large molecules. 411-426
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