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ORCIDJournal of Computer-Aided Molecular Design, Volume 5
Volume 5, Number 1, February 1991
- Nigel G. J. Richards, Jeremy G. Vinter:
Electrostatics and computational modelling Editorial overview. 1-3 - Michael K. Gilson, Barry Honig
:
The inclusion of electrostatic hydration energies in molecular mechanics calculations. 5-20 - 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. 21-39 - Sarah L. Price, Nigel G. J. Richards:
On the representation of electrostatic fields around ab initio charge distributions. 41-54 - George D. Purvis:
On the use of isovalued surfaces to determine molecule shape and reaction pathways. 55-80
Volume 5, Number 2, April 1991
- Ioannis N. Demetropoulos, Nohad Gresh:
A supermolecule study of the effect of hydration on the conformational behaviour of leucine-enkephalin. 81-94 - 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. 95-106 - M. T. Barakat, P. M. Dean:
Molecular structure matching by simulated annealing. III. The incorporation of null correspondences into the matching problem. 107-117 - M. C. Papadopoulos, P. M. Dean:
Molecular structure matching by simulated annealing. IV. Classification of atom correspondences in sets of dissimilar molecules. 119-133 - Ah-lim Tsai, Eva Strobel-Jager, Kenneth K. Wu:
Conformation of receptor-associated PGI2: An investigation by molecular modeling. 135-148 - Takahiro Suzuki:
Development of an automatic estimation system for both the partition coefficient and aqueous solubility. 149-166
Volume 5, Number 3, June 1991
- Matthew D. Cooper, Ian H. Hillier:
The implementation of ab initio quantum chemistry calculations on transputers. 171-185 - Olle Teleman, Maria Lindberg, Sven Engström:
Molecular dynamics simulation of the renin inhibitor H142 in water. 187-203 - Raymond J. Abraham, Craig J. Medforth, Paul E. Smith:
Conformational analysis. Part 16 Conformational free energies in substituted piperidines and piperidinium salts. 205-212 - Jerry C. Yeh, Ronald T. Borchardt, Angelo Vedani:
A molecular model for the active site of S-adenosyl-l-homocysteine hydrolase. 213-234 - Arturo E. Smith, Hans J. Lindner:
π-SCF-Molecular Mechanics PIMM: Formulation, parameters, applications. 235-262 - Sid Topiol, Michael Sabio:
The computational design of test compounds with potentially specific biological activity: Histamine-H2 agonists derived from 5-HT/H2 antagonists. 263-272
Volume 5, Number 4, August 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. 277-284 - Li Pang, Edwin A. C. Lucken, Jacques Weber, Gérald Bernardinelli:
Structural investigations and modeling of cavities in clathrates. 285-291 - Brian C. Wilkes, Peter W. Schiller:
Comparative conformational analysis of [D-Pen2, D-Pen5]enkephalin (DPDPE): A molecular mechanics study. 293-302 - Eric M. Gifford, Mark A. Johnson, Chun Che Tsai:
A graph-theoretic approach to modeling metabolic pathways. 303-322 - Mark G. Bures, Candace Black-Schaefer, Gary Gardner:
The discovery of novel auxin transport inhibitors by molecular modeling and three-dimensional pattern analysis. 323-334 - 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. 335-356 - Marc J. Drooge, Gabriëlle M. Donné-Op den Kelder, Hendrik Timmerman:
The histamine H1-receptor antagonist binding site. Part I: Active conformation of cyproheptadine. 357-370 - Francesc Manaut, Ferran Sanz, Jaume José, Massimo Milesi:
Automatic search for maximum similarity between molecular electrostatic potential distributions. 371-380
Volume 5, Number 5, October 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. 385-404 - 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). 405-417 - Ulf Norinder:
3-D QSAR analysis of steroid/protein interactions: The use of difference maps. 419-426 - Amatzya Y. Meyer, W. Graham Richards:
Similarity of molecular shape. 427-439 - Corwin Hansch, Jonathan Caldwell:
The structure-activity relationship of inhibitors of serotonin uptake and receptor binding. 441-453 - Catherine A. Pepperrell, Peter Willett:
Techniques for the calculation of three-dimensional structural similarity using inter-atomic distances. 455-474 - 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. 475-496
Volume 5, Number 6, December 1991
- Robert B. Hermann, David K. Herron:
OVID and SUPER: Two overlap programs for drug design. 511-524 - Alfred S. Kostense, Steven P. van Helden, Lambert H. M. Janssen:
Modeling and conformation analysis of β-cyclodextrin complexes. 525-543 - Glen E. Kellogg, Simon F. Semus, Donald J. Abraham:
HINT: A new method of empirical hydrophobic field calculation for CoMFA. 545-552 - 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. 553-569 - 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. 571-584 - 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. 585-597 - Jerzy Ciarkowski, Francis M. F. Chen, N. Leo Benoiton:
Reaction mechanisms in peptide synthesis. Part 2. Tautomerism of the peptide bond. 599-616 - Giorgio Bolis, Luigi Di Pace, Filippo Fabrocini:
A machine learning approach to computer-aided molecular design. 617-628
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