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· publication by Schrödinger author
Molecular Modeling of Bifunctional Chelate Peptide Conjugates. 1. Copper and Indium Parameters for the AMBER Force Field
Reichert, D. E.; Norrby, P. O.; Welch, M. J.
Inorg. Chem., 2001, 40, 5223-5230View
Small Molecule Drug Discovery
Fully Flexible Low-Mode Docking: Application to Induced Fit in HIV Integrase
Keseru, G. M.; Kolossvary, I.
J. Am. Chem. Soc., 2001, 123, 12708-12709View
Small Molecule Drug Discovery
Hessian-Free Low-Mode Conformational Search for Large-Scale Protein Loop Optimization: Application to c-jun N-Terminal Kinase JNK3
Kolossvary, I.; Keseru, G. M.
J. Comp. Chem., 2001, 22, 21-30View
Small Molecule Drug Discovery
Novel Agouti-Related-Protein-Based Melanocortin-1 Receptor Antagonist
Thirumoorthy, R.; Holder, J. R.; Bauzo, R. M.; Richards, N. G. J.; Edison, A. S.; Haskell-Luevano, C.
J. Med. Chem., 2001, 44, 4114-4124View
Small Molecule Drug Discovery
A Comparison of Methods for Pharmacophore Generation with the Catalyst Software and their Use for 3D-QSAR: Application to a Set of 4-aminopyridine Thrombin Inhibitors
Greenidge, P.A; Weiser, J.
Mini Rev. Med. Chem., 2001, 1, 79-87View
Small Molecule Drug Discovery
Improved Treatment of Cyclic Beta-Amino Acids and Successful Prediction of Beta-Peptide Secondary Structure using a Modified Force Field: AMBER*C
Christianson, L. A.; Lucero, M. J.; Appella, D. H.; Klein, D. A.; Gellman, S. H.
J. Comput. Chem., 2000, 0View
Small Molecule Drug Discovery
A Self-Assembled Cylindrical Capsule: New Supramolecular Phenomena Through Encapsulation
Korner, S. K.; Tucci, F. C.; Rudkevich, D. M.; Heinz, T.; Rebek, J.
Chem. – Eur. J., 2000, 6, 187-195View
Small Molecule Drug Discovery
Stereoselective Deuterium Labeling of proRβ-protons in the NMR Structure Determination of a Helix-Turn-Helix Turn Peptidomimetic
Etzkorn, F.A. ; Travins, J.M.
J. Peptide Res., 2000, 55, 436-446View
Small Molecule Drug Discovery
Design, Synthesis and Binding Properties of Novel and Selective 5-HT3 and 5-HT4 Receptor Ligands
Modica, M.; Santagati, M.; Guccione, S.; Russo, F.; Cagnotto, A.; Goegan, M.; Mennini, T.
Eur. J. Med. Chem., 2000, 35, Erratum: ibid 2001, 36 287-301View
Small Molecule Drug Discovery
Design, Synthesis, and Solution Structure of a Pyrrolinone-Based β-Turn Peptidomimetic
Smith, A. B., III; Wang, W.; Sprengeler, P. A.; Hirschmann, R.
J. Am. Chem. Soc., 2000, 122, 11037-11038View
Small Molecule Drug Discovery
The Conformations of Taxol in Chloroform
Snyder, J. P.; Nevins, N.; Cicero, D. O.; Jansen, J.
J. Am. Chem. Soc., 2000, 122, 724-725View
Biologics Drug Discovery
Structures of Protonated Arginine Dimer and Bradykinin Investigated by Density Functional Theory: Further Support for Stable Gas-Phase Salt Bridges
Strittmatter, E. F.; Williams, E. R.
J. Phys. Chem. A., 2000, 104, 6069-6076View