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ORCIDJournal of Computer-Aided Molecular Design, Volume 6
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, Bernard 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, Jan Hoflack, J.-M. Lehn, Bernard 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 - Wolfgang Brandt, T. Lehmann, T. Hofmann, R. L. Schowen, Alfred 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, Philip 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, Philip 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, Philip 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, Jonathan 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
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