- 1991
- Raymond J. Abraham, Guy H. Grant, Ian S. Haworth, Paul E. Smith:
Charge calculations in molecular mechanics. Part 8 Partial atomic charges from classical calculations. J. Comput. Aided Mol. Des. 5(1): 21-39 (1991) - Raymond J. Abraham, Craig J. Medforth
, Paul E. Smith:
Conformational analysis. Part 16 Conformational free energies in substituted piperidines and piperidinium salts. J. Comput. Aided Mol. Des. 5(3): 205-212 (1991) - M. T. Barakat, P. M. Dean:
Molecular structure matching by simulated annealing. III. The incorporation of null correspondences into the matching problem. J. Comput. Aided Mol. Des. 5(2): 107-117 (1991) - Laura Belvisi, S. Brossa, Aldo Salimbeni, Carlo Scolastico, Roberto Todeschini:
Structure-activity relationship of Ca2+ channel blockers: A study using conformational analysis and chemometric methods. J. Comput. Aided Mol. Des. 5(6): 571-584 (1991) - Giorgio Bolis, Luigi Di Pace, Filippo Fabrocini:
A machine learning approach to computer-aided molecular design. J. Comput. Aided Mol. Des. 5(6): 617-628 (1991) - Mark G. Bures, Candace Black-Schaefer, Gary Gardner:
The discovery of novel auxin transport inhibitors by molecular modeling and three-dimensional pattern analysis. J. Comput. Aided Mol. Des. 5(4): 323-334 (1991) - Patrick Camilleri, José A. Murphy, Martin R. Saunders, Christopher Thorpe:
Molecular modelling studies and the chromatographic behaviour of oxiracetam and some closely related molecules. J. Comput. Aided Mol. Des. 5(4): 277-284 (1991) - Jerzy Ciarkowski, Francis M. F. Chen, N. Leo Benoiton:
Reaction mechanisms in peptide synthesis. Part 1. Semiquantitative characteristics of the reactivity of 2-methyl-5(4H)-oxazolone with water and ammonia in the gas phase and weakly polar media. J. Comput. Aided Mol. Des. 5(6): 585-597 (1991) - Jerzy Ciarkowski, Francis M. F. Chen, N. Leo Benoiton:
Reaction mechanisms in peptide synthesis. Part 2. Tautomerism of the peptide bond. J. Comput. Aided Mol. Des. 5(6): 599-616 (1991) - Chiara Cometta-Morini, Gilda H. Loew:
Development of a conformational search strategy for flexible ligands: A study of the potent μ-selective opioid analgesic fentanyl. J. Comput. Aided Mol. Des. 5(4): 335-356 (1991) - Matthew D. Cooper, Ian H. Hillier:
The implementation of ab initio quantum chemistry calculations on transputers. J. Comput. Aided Mol. Des. 5(3): 171-185 (1991) - Ioannis N. Demetropoulos, Nohad Gresh:
A supermolecule study of the effect of hydration on the conformational behaviour of leucine-enkephalin. J. Comput. Aided Mol. Des. 5(2): 81-94 (1991) - Marc J. Drooge, Gabriëlle M. Donné-Op den Kelder, Hendrik Timmerman:
The histamine H1-receptor antagonist binding site. Part I: Active conformation of cyproheptadine. J. Comput. Aided Mol. Des. 5(4): 357-370 (1991) - S. M. N. Efange, R. J. Boudreau:
Molecular determinants in the bioactivation of the dopaminergic neurotoxin N-methyl-4-phenyl-1, 2, 3, 6-tetrahydropyridine (MPTP). J. Comput. Aided Mol. Des. 5(5): 405-417 (1991) - Gerd Folkers, Susanne Trumpp-Kallmeyer, Oliver Gutbrod, Sabine Krickl, Jürgen Fetzer, Günther M. Keil:
Computer-aided active-site-directed modeling of the Herpes Simplex Virus 1 and human thymidine kinase. J. Comput. Aided Mol. Des. 5(5): 385-404 (1991) - Eric M. Gifford, Mark A. Johnson, Chun Che Tsai:
A graph-theoretic approach to modeling metabolic pathways. J. Comput. Aided Mol. Des. 5(4): 303-322 (1991) - Michael K. Gilson, Barry Honig:
The inclusion of electrostatic hydration energies in molecular mechanics calculations. J. Comput. Aided Mol. Des. 5(1): 5-20 (1991) - Corwin Hansch, Jonathan Caldwell:
The structure-activity relationship of inhibitors of serotonin uptake and receptor binding. J. Comput. Aided Mol. Des. 5(5): 441-453 (1991) - Robert B. Hermann, David K. Herron:
OVID and SUPER: Two overlap programs for drug design. J. Comput. Aided Mol. Des. 5(6): 511-524 (1991) - Glen E. Kellogg, Simon F. Semus, Donald J. Abraham:
HINT: A new method of empirical hydrophobic field calculation for CoMFA. J. Comput. Aided Mol. Des. 5(6): 545-552 (1991) - Alfred S. Kostense, Steven P. van Helden, Lambert H. M. Janssen:
Modeling and conformation analysis of β-cyclodextrin complexes. J. Comput. Aided Mol. Des. 5(6): 525-543 (1991) - David A. Langs, Yong Wha Kwon, Phyllis D. Strong, David J. Triggle:
Molecular level model for the agonist/antagonist selectivity of the 1, 4-dihydropyridine calcium channel receptor. J. Comput. Aided Mol. Des. 5(2): 95-106 (1991) - Francesc Manaut, Ferran Sanz, Jaume José, Massimo Milesi:
Automatic search for maximum similarity between molecular electrostatic potential distributions. J. Comput. Aided Mol. Des. 5(4): 371-380 (1991) - Amatzya Y. Meyer, W. Graham Richards:
Similarity of molecular shape. J. Comput. Aided Mol. Des. 5(5): 427-439 (1991) - André Michel, Gérald Villeneuve, John DiMaio:
A proposal for the molecular basis of μ and δ opiate receptor differentiation based on modeling of two types of cyclic enkephalins and a narcotic alkaloid. J. Comput. Aided Mol. Des. 5(6): 553-569 (1991) - S. David Morley, Raymond J. Abraham, Ian S. Haworth, David E. Jackson, Martin R. Saunders, Jeremy G. Vinter:
COSMIC(90): An improved molecular mechanics treatment of hydrocarbons and conjugated systems. J. Comput. Aided Mol. Des. 5(5): 475-496 (1991) - Ulf Norinder:
3-D QSAR analysis of steroid/protein interactions: The use of difference maps. J. Comput. Aided Mol. Des. 5(5): 419-426 (1991) - Li Pang, Edwin A. C. Lucken, Jacques Weber, Gérald Bernardinelli:
Structural investigations and modeling of cavities in clathrates. J. Comput. Aided Mol. Des. 5(4): 285-291 (1991) - M. C. Papadopoulos, P. M. Dean:
Molecular structure matching by simulated annealing. IV. Classification of atom correspondences in sets of dissimilar molecules. J. Comput. Aided Mol. Des. 5(2): 119-133 (1991) - Catherine A. Pepperrell, Peter Willett:
Techniques for the calculation of three-dimensional structural similarity using inter-atomic distances. J. Comput. Aided Mol. Des. 5(5): 455-474 (1991)
