Crystallographic and Modeling Methods in Molecular Design

[1]  Conrad C. Huang,et al.  Automated site-directed drug design using molecular lattices , 1992 .

[2]  Paul A. Bartlett,et al.  Caveat a program to facilitate the structure derived design of biologically active molecules , 1989 .

[3]  H. Buc.  Unusual DNA structures: edited by R.D. Wells and S.C. Harvey, vol. 1. Springer-Verlag, 1988, pp. 330. DM 78.00 , 1989 .

[4]  Richard A. Lewis,et al.  Automated site-directed drug design: the concept of spacer skeletons for primary structure generation , 1989, Proceedings of the Royal Society of London. B. Biological Sciences.

[5]  J. Wendoloski,et al.  Structural origins of high-affinity biotin binding to streptavidin. , 1989, Science.

[6]  Irwin D. Kuntz,et al.  Second-generation computer-assisted inhibitor design method , 1989 .

[7]  Olga Kennard,et al.  Supplement. Tables of bond lengths determined by X-ray and neutron diffraction. Part 2. Organometallic compounds and co-ordination complexes of the d- and f-block metals , 1989 .

[8]  R. Cramer,et al.  Recent advances in comparative molecular field analysis (CoMFA). , 1989, Progress in clinical and biological research.

[9]  J. Richardson,et al.  Amino acid preferences for specific locations at the ends of alpha helices. , 1988, Science.

[10]  C. R. Clark,et al.  Anticonvulsant activity of some 4-aminophenylacetamides. , 1988, Journal of pharmaceutical sciences.

[11]  M. Sternberg,et al.  Analysis of the relationship between side-chain conformation and secondary structure in globular proteins. , 1987, Journal of molecular biology.

[12]  E. Beedle,et al.  Discovery and anticonvulsant activity of the potent metabolic inhibitor 4-amino-N-(2,6-dimethylphenyl)-3,5-dimethylbenzamide. , 1987, Journal of medicinal chemistry.

[13]  C. R. Clark,et al.  Synthesis and anticonvulsant activity of analogues of 4-amino-N-(1-phenylethyl)benzamide. , 1987, Journal of medicinal chemistry.

[14]  David Bawden,et al.  Pharmacophoric pattern matching in files of 3d chemical structures: evaluation of search performance , 1987 .

[15]  P. Willett,et al.  Pharmacophoric pattern matching in files of 3d chemical structures: comparison of geometric searching algorithms , 1987 .

[16]  R M Stroud,et al.  Atomic structure of thymidylate synthase: target for rational drug design. , 1987, Science.

[17]  Olga Kennard,et al.  Tables of bond lengths determined by X-ray and neutron diffraction. Part 1. Bond lengths in organic compounds , 1987 .

[18]  Jay W. Ponder,et al.  Tertiary Templates for Proteins Use of Packing Criteria in the Enumeration of Allowed Different Structural Classes Sequences , 1987 .

[19]  S H Bryant,et al.  Correctly folded proteins make twice as many hydrophobic contacts. , 1987, International journal of peptide and protein research.

[20]  T. L. Blundell,et al.  Knowledge-based prediction of protein structures and the design of novel molecules , 1987, Nature.

[21]  I. Kuntz,et al.  Docking flexible ligands to macromolecular receptors by molecular shape. , 1986, Journal of medicinal chemistry.

[22]  G Vriend,et al.  The site of attachment in human rhinovirus 14 for antiviral agents that inhibit uncoating. , 1986, Science.

[23]  C. R. Clark,et al.  Anticonvulsant activity of 2- and 3-aminobenzanilides. , 1986, Journal of medicinal chemistry.

[24]  G A Petsko,et al.  Amino‐aromatic interactions in proteins , 1986, FEBS letters.

[25]  Robin Taylor.  The Cambridge Structural Database in molecular graphics: techniques for the rapid identification of conformational minima , 1986 .

[26]  W. Todd Wipke,et al.  Analogy and Intelligence in Model Building , 1986 .

[27]  R. Taylor.  CAMAL– a new component of the Cambridge Structural Database software system , 1986 .

[28]  T. A. Jones,et al.  Using known substructures in protein model building and crystallography. , 1986, The EMBO journal.

[29]  Peter Willett,et al.  Implementation of nearest-neighbor searching in an online chemical structure search system , 1986, J. Chem. Inf. Comput. Sci..

[30]  A. D. McLachlan,et al.  Solvation energy in protein folding and binding , 1986, Nature.

[31]  Janet M. Thornton,et al.  The interaction between phenylalanine rings in proteins , 1985 .

[32]  G. Rose,et al.  Hydrophobicity of amino acid residues in globular proteins. , 1985, Science.

[33]  C. Faerman,et al.  A revision of van der Waals atomic radii for molecular crystals: N, O, F, S, Cl, Se, Br and I bonded to carbon , 1985 .

[34]  G A Petsko,et al.  Aromatic-aromatic interaction: a mechanism of protein structure stabilization. , 1985, Science.

[35]  P. Goodford.  A computational procedure for determining energetically favorable binding sites on biologically important macromolecules. , 1985, Journal of medicinal chemistry.

[36]  Peter Murray-Rust,et al.  Computer analysis of molecular geometry: Part VI: Classification of differences in conformation , 1985 .

[37]  H. B. Bürgi,et al.  Cluster analysis of periodic distributions; application to conformational analysis , 1985 .

[38]  Charles E. Bugg,et al.  Three-dimensional structure of calmodulin , 1985, Nature.

[39]  A. Fersht,et al.  Hydrogen bonding and biological specificity analysed by protein engineering , 1985, Nature.

[40]  C. R. Clark,et al.  Anticonvulsant activity of some 4-aminobenzanilides. , 1985, Journal of medicinal chemistry.

[41]  P Argos,et al.  Residue contacts in protein structures and implications for protein folding. , 2009, International journal of peptide and protein research.

[42]  P. W. Codding.  The structure of 5,5-diphenyl-1,3-oxazolidine-2,4-dione, C15H11NO3 , 1984 .

[43]  C. Frömmel,et al.  The apolar surface area of amino acids and its empirical correlation with hydrophobic free energy. , 1984, Journal of theoretical biology.

[44]  Olga Kennard,et al.  Hydrogen-bond geometry in organic crystals , 1984 .

[45]  Peter Murray-Rust,et al.  Mapping the atomic environment of functional groups: turning 3D scatter plots into pseudo-density contours , 1984 .

[46]  C. R. Clark,et al.  Anticonvulsant activity of some 4-aminobenzamides. , 1984, Journal of medicinal chemistry.

[47]  P J Goodford,et al.  Drug design by the method of receptor fit. , 1984, Journal of medicinal chemistry.

[48]  U. Singh,et al.  A NEW FORCE FIELD FOR MOLECULAR MECHANICAL SIMULATION OF NUCLEIC ACIDS AND PROTEINS , 1984 .

[49]  T. A. Jones,et al.  Crystallographic refinement of macromolecules having non-crystallographic symmetry , 1984 .

[50]  M. L. Connolly.  Solvent-accessible surfaces of proteins and nucleic acids. , 1983, Science.

[51]  G. Fromm,et al.  Effect of baclofen enantiomorphs on the spinal trigeminal nucleus and steric similarities of carbamazepine. , 1983, Pharmacology.

[52]  Peter Murray-Rust.  Computer analysis of molecular geometry. V. Symmetry aspects of factor analysis , 1982 .

[53]  J M Blaney,et al.  A geometric approach to macromolecule-ligand interactions. , 1982, Journal of molecular biology.

[54]  Olga Kennard,et al.  Crystallographic evidence for the existence of CH.cntdot..cntdot..cntdot.O, CH.cntdot..cntdot..cntdot.N and CH.cntdot..cntdot..cntdot.Cl hydrogen bonds , 1982 .

[55]  B. Everitt,et al.  Cluster Analysis (2nd ed). , 1982 .

[56]  V. L. Himes,et al.  Structure of carbamazepine: 5H-dibenz[b,f]azepine-5-carboxamide , 1981 .

[57]  Peter A. Kollman,et al.  AMBER: Assisted model building with energy refinement. A general program for modeling molecules and their interactions , 1981 .

[58]  Dorothy Crowfoot Hodgkin,et al.  BIOMOLECULAR STRUCTURE, CONFORMATION, FUNCTION, AND EVOLUTION , 1981 .

[59]  J. Richardson,et al.  The anatomy and taxonomy of protein structure. , 1981, Advances in protein chemistry.

[60]  E D T Atkins,et al.  X-Ray Analysis and the Structure of Organic Molecules , 1980 .

[61]  F. R. Salemme,et al.  Structural and functional diversity in 4-α-helical proteins , 1980, Nature.

[62]  Thomas E. Ferrin,et al.  Interactive computer graphics with the UNIX time-sharing system , 1980, COMG.

[63]  C Sander,et al.  Specific recognition in the tertiary structure of beta-sheets of proteins. , 1980, Journal of molecular biology.

[64]  T. Bhat,et al.  An analysis of side-chain conformation in proteins. , 2009, International journal of peptide and protein research.

[65]  F. Allen,et al.  The Cambridge Crystallographic Data Centre: computer-based search, retrieval, analysis and display of information , 1979 .

[66]  Peter Murray-Rust,et al.  Computer retrieval and analysis of molecular geometry. 4. Intermolecular interactions , 1979 .

[67]  Georg E. Schulz,et al.  Principles of Protein Structure , 1979 .

[68]  H. Fujiwara,et al.  Non-bonded aromatic–amide attraction in 5-benzyl-3-arylhydantoins , 1979 .

[69]  M. Levitt,et al.  Conformation of amino acid side-chains in proteins. , 1978, Journal of molecular biology.

[70]  W. Kabsch.  A discussion of the solution for the best rotation to relate two sets of vectors , 1978 .

[71]  Peter Murray-Rust,et al.  Computer retrieval and analysis of molecular geometry. III. Geometry of the β-1'-aminofuranoside fragment , 1978 .

[72]  Frederic M. Richards,et al.  Packing of α-helices: Geometrical constraints and contact areas☆ , 1978 .

[73]  P K Warme,et al.  A survey of atomic interactions in 21 proteins. , 1978, Journal of molecular biology.

[74]  P. K. Warme,et al.  A survey of amino acid side-chain interactions in 21 proteins. , 1978, Journal of molecular biology.

[75]  M. O. Dayhoff.  A model of evolutionary change in protein , 1978 .

[76]  G J Williams,et al.  The Protein Data Bank: a computer-based archival file for macromolecular structures. , 1978, Archives of biochemistry and biophysics.

[77]  J. Dunitz,et al.  Directional preferences of nonbonded atomic contacts with divalent sulfur. 1. Electrophiles and nucleophiles , 1977 .

[78]  F M Richards,et al.  Areas, volumes, packing and protein structure. , 1977, Annual review of biophysics and bioengineering.

[79]  Donald J. Humcke,et al.  Interactive computer graphics in c.a.d. , 1976 .

[80]  H. Morris,et al.  Identification of two related pentapeptides from the brain with potent opiate agonist activity , 1975, Nature.

[81]  D. Cremer,et al.  A GENERAL DEFINITION OF RING PUCKERING COORDINATES , 1975 .

[82]  Jan Kroon,et al.  O-H · O Hydrogen bonds in molecular crystals a statistical and quantum-chemical analysis , 1975 .

[83]  J. E. McQueen,et al.  Computer manipulation of (macro)molecules with the method of local change , 1974 .

[84]  C. Chothia,et al.  Hydrophobic bonding and accessible surface area in proteins , 1974, Nature.

[85]  Ray A. Jarvis,et al.  Clustering Using a Similarity Measure Based on Shared Near Neighbors , 1973, IEEE Transactions on Computers.

[86]  B. Robson,et al.  Directional information transfer in protein helices. , 1972, Nature: New biology.

[87]  B. Lee,et al.  The interpretation of protein structures: estimation of static accessibility. , 1971, Journal of molecular biology.

[88]  Herbert M. Pickett,et al.  Conformational structure, energy, and inversion rates of cyclohexane and some related oxanes , 1970 .

[89]  C. Hansch.  Quantitative approach to biochemical structure-activity relationships , 1969 .

[90]  A. Kitaigorodsky.  Hydrogen bonding in solids by W. C. Hamilton and J. A. Ibers , 1968 .

[91]  Roger Hayward,et al.  The Hydrogen Bond , 1960 .

[92]  W. Kauzmann.  Some factors in the interpretation of protein denaturation. , 1959, Advances in protein chemistry.

[93]  L. Pauling.  The Nature Of The Chemical Bond , 1939 .