Computer-Based Approaches to Drug Design
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[1] W. Armarego,et al. Absolute configuration of 6-methyl-5,6,7,8-tetrahydropterin produced by enzymic reduction (dihydrofolate reductase and NADPH) of 6-methyl-7,8-dihydropterin , 1980 .
[2] N. Xuong,et al. Dihydrofolate reductase from Lactobacillus casei. Stereochemistry of NADPH binding. , 1979, The Journal of biological chemistry.
[3] James B. Hendrickson,et al. Molecular Geometry. I. Machine Computation of the Common Rings , 1961 .
[4] Giuseppe Del Re,et al. 812. A simple MO–LCAO method for the calculation of charge distributions in saturated organic molecules , 1958 .
[5] D. Shotton,et al. Three-dimensional Fourier Synthesis of Tosyl-elastase at 3.5 Å Resolution , 1970, Nature.
[6] M. Dewar,et al. Ground States of σ‐Bonded Molecules. IV. The MINDO Method and Its Application to Hydrocarbons , 1969 .
[7] Raymond J. Abraham,et al. Approaches to charge calculations in molecular mechanics. 2 Resonance effects in conjugated systems , 1984 .
[8] D. Shotton,et al. Three-dimensional Structure of Tosyl-elastase , 1970, Nature.
[9] A. Salama,et al. Concerning the molecular requirements for the inhibition of the uptake of racemic 3 H-norepinephrine into rat cerebral cortex slices by tricyclic antidepressants and related compounds. , 1971, The Journal of pharmacology and experimental therapeutics.
[10] Bruce L. Bush,et al. Interactive modelling of enzyme-inhibitor complexes at merck macromolecular modeling graphics facility , 1983, Comput. Chem..
[11] Michel Dupuis,et al. Evaluation of molecular integrals over Gaussian basis functions , 1976 .
[12] T. Giants,et al. CNDO/2-predicted charge alternation , 1981 .
[13] N. L. Allinger. Calculation of Molecular Structure and Energy by Force-Field Methods , 1976 .
[14] N. Xuong,et al. Dihydrofolate reductase from Lactobacillus casei. X-ray structure of the enzyme methotrexate.NADPH complex. , 1978, Journal of Biological Chemistry.
[15] P J Goodford,et al. The binding of trimethoprim to bacterial dihydrofolate reductase , 1981, FEBS letters.
[16] J. Pople,et al. Approximate Self‐Consistent Molecular‐Orbital Theory. V. Intermediate Neglect of Differential Overlap , 1967 .
[17] Frank A. Momany,et al. Determination of partial atomic charges from ab initio molecular electrostatic potentials. Application to formamide, methanol, and formic acid , 1978 .
[18] M. Dewar,et al. Ground States of Molecules. 38. The MNDO Method. Approximations and Parameters , 1977 .
[19] Henry S. Rzepa,et al. Ground states of molecules: Part XLII. Vibrational frequencies of isotopically-substituted molecules calculated using MINDO/3 force constants , 1977 .
[20] A. Warshel,et al. Consistent Force Field for Calculations of Conformations, Vibrational Spectra, and Enthalpies of Cycloalkane and n‐Alkane Molecules , 1968 .
[21] N. Eberhardt,et al. Thyroid hormone receptors. Alteration of hormone-binding specificity. , 1979, The Journal of biological chemistry.
[22] M. Karplus,et al. CHARMM: A program for macromolecular energy, minimization, and dynamics calculations , 1983 .
[23] J. Pople,et al. Approximate Self‐Consistent Molecular Orbital Theory. III. CNDO Results for AB2 and AB3 Systems , 1966 .
[24] Michael J. S. Dewar,et al. Ground states of molecules. XXV. MINDO/3. Improved version of the MINDO semiempirical SCF-MO method , 1975 .
[25] K. B. Wiberg. Infrared intensities. The methyl halides. Effect of substituents on charge distributions , 1979 .
[26] S J Oatley,et al. Structure of prealbumin: secondary, tertiary and quaternary interactions determined by Fourier refinement at 1.8 A. , 1977, Journal of molecular biology.
[27] M. L. Connolly. Analytical molecular surface calculation , 1983 .
[28] M. Gordon,et al. Molecular orbital theory of the electronic structure of organic compounds. I. Substituent effects and dipole moments. , 1967, Journal of the American Chemical Society.
[29] M. L. Connolly. Solvent-accessible surfaces of proteins and nucleic acids. , 1983, Science.
[30] R. S. Mulliken. Criteria for the Construction of Good Self‐Consistent‐Field Molecular Orbital Wave Functions, and the Significance of LCAO‐MO Population Analysis , 1962 .
[31] Peter A. Kollman,et al. AMBER: Assisted model building with energy refinement. A general program for modeling molecules and their interactions , 1981 .
[32] H. Tsuzuki,et al. Thermolysin: kinetic study with oligopeptides. , 1970, European journal of biochemistry.
[33] M. Sandler. Enzyme Inhibitors as Drugs , 1980 .
[34] C. Bugg,et al. ABSOLUTE CONFIGURATION OF BIOLOGICAL TETRAHYDROFOLATES. A CRYSTALLOGRAPHIC DETERMINATION , 1979 .
[35] B. Matthews,et al. An interactive computer graphics study of thermolysin-catalyzed peptide cleavage and inhibition by N-carboxymethyl dipeptides. , 1984, Biochemistry.
[36] H. Scheraga,et al. Energy parameters in polypeptides. VII. Geometric parameters, partial atomic charges, nonbonded interactions, hydrogen bond interactions, and intrinsic torsional potentials for the naturally occurring amino acids , 1975 .
[37] B. Matthews,et al. Binding of N-carboxymethyl dipeptide inhibitors to thermolysin determined by X-ray crystallography: a novel class of transition-state analogues for zinc peptidases. , 1984, Biochemistry.
[38] Kenneth B. Wiberg,et al. A Scheme for Strain Energy Minimization. Application to the Cycloalkanes1 , 1965 .
[39] J M Burridge,et al. Computer graphics in drug design: molecular modeling of thyroid hormone-prealbumin interactions. , 1982, Journal of medicinal chemistry.
[40] David J. Craik,et al. FUNCTIONAL GROUP CONTRIBUTIONS TO DRUG-RECEPTOR INTERACTIONS , 1985 .
[41] J M Blaney,et al. Comparison of the inhibition of Escherichia coli and Lactobacillus casei dihydrofolate reductase by 2,4-diamino-5-(substituted-benzyl)pyrimidines: quantitative structure-activity relationships, X-ray crystallography, and computer graphics in structure-activity analysis. , 1982, Journal of medicinal chemistry.
[42] C. Blake,et al. Protein–DNA and protein–hormone interactions in prealbumin: a model of the thyroid hormone nuclear receptor? , 1977, Nature.
[43] M. Dewar,et al. Ground states of .sigma.-bonded molecules. IX. MINDO [modified intermediate neglect of differential overlap]/2 method , 1970 .
[44] N. Nudelman,et al. Molecular Orbital Theory of the Electronic Structure of Organic Compounds , 1981 .
[45] R. J. Abraham,et al. Rotational isomerism. Part VIII. A calculation of the rotational barriers and rotamer energies of some halogenated compounds , 1970 .