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MacroModel Reference Manual - ISP

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<strong>Reference</strong>s39. Ryckaert. J.-P. Special geometrical constraints in the molecular dynamics of chainmolecules. Mol. Phys. 1985, 55, 549.40. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; DiNola, A.; Haak, J. R.Molecular dynamics with coupling to an external bath. J. Chem. Phys. 1984, 81, 3684.41. van Gunsteren, W. F.; Berendsen H. J. C. A leap-frog algorithm for stochastic dynamics.Mol. Simul. 1988, 1, 173.42. Kolossváry, I. Evaluation of the Molecular Configuration Integral in All Degrees ofFreedom for the Direct Calculation of Conformational Free Energies: Prediction of theAnomeric Free Energy of Monosaccharides. J. Phys. Chem. A 1997, 101, No. 51, 9900-9905.43. Kolossváry, I. Evaluation of the Molecular Configuration Integral in All Degrees ofFreedom for the Direct calculation of Binding Free Energies: Application to the EnantioselectiveBinding of Amino Acid Derivatives to Synthetic Host Molecules. J. Am.Chem. Soc. 1997, 119, 10233-10234.44. Kolossváry, I. Mode Integration (MINTA): A Method for Selecting a Molecule Basedon Conformational Free Energy of One Molecule for Another Molecule. U.S. Patent 08/940, 145, September 29, 1997.45. Keseru, Gy.; Kolossváry, I. Molecular Mechanics and Conformational Analysis in DrugDesign; Blackwell Science: Oxford, 1999; Chapter 7.46. Williams, D. H. Structural studies on some antibiotics of the vancomycin group, and onthe antibiotic-receptor complexes, by proton NMR. Acc. Chem. Res. 1984, 17, 364.47. Cohen, M. L. Epidemiology of drug resistance: Implications for a post- antimicrobialera. Science (Washington, D.C.) 1992, 257, 1050.48. Mackay, J. P.; Gerhard, U.; Beauregard, D. A.; Westwell, M. S.; Searle, M. S.; Williams,D. H. Glycopeptide Antibiotic Activity and the Possible Role of Dimerization: A Modelfor Biological Signaling. J. Am. Chem. Soc. 1994, 116, 4581.49. Dunayevskiy, Y. M.; Lyubarskaya, Y. V.; Chou, Y.-H.; Vouros, P.; Karger, B. L. SimultaneousMeasurement of Nineteen Binding Constants of Peptides to Vancomycin UsingAffinity Capillary Electrophoresis-Mass Spectrometry. J. Med. Chem. 1998, 41, 1201.50. Slater,J.C.; Kirkwood, J.G. The van der Waals forces in gases. Phys. Rev. 1931, 37, 682.51. Weiner, P. K.; Kollman, P. A. AMBER: Assisted Model Building with Energy Refinement.A General Program for Modeling Molecules and Their Interactions. J. Comput.Chem. 1981, 2, 287.240<strong>MacroModel</strong> 9.7 <strong>Reference</strong> <strong>Manual</strong>

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