Applications

Listed below are papers that have used SMx solvation models and/or class IV charge models for specific applications. The organization is by year and then alphabetically by first author.
If you are aware of a paper that should be added to this list, we would be delighted to be informed. Please send the reference to Chris Cramer

  1. Cramer, C. J.; Truhlar, D. G. "Molecular Orbital Theory Calculations of Aqueous Solvation Effects on Chemical Equilibria" J. Am. Chem. Soc. 1991, 113, 8552 9901(E).
  2. Cramer, C. J. "Anomeric and Reverse Anomeric Effects in the Gas Phase and Aqueous Solution" J. Org. Chem. 1992, 57, 7034.
  3. Cramer, C. J.; Truhlar, D. G. "Polarization of the Nucleic Acid Bases in Aqueous Solution" Chem. Phys. Lett. 1992, 198, 74 and 1993, 202 567(E).
  4. Cramer, C. J.; Truhlar, D. G. "What Causes Aqueous Acceleration of the Claisen Rearrangement?" J. Am. Chem. Soc. 1992, 114, 8794.
  5. Urban, J. J.; Cramer, C. J.; Famini, G. R. "A Computational Study of Solvent Effects on the Conformation of Dopamine" J. Am. Chem. Soc. 1992, 114, 8226.
  6. Alkorta, I.; Villar, H. O.; Perez, J. J. "Comparison of Methods to Estimate the Free Energy of Solvation: Importance in the Modulation of the Affinity of 3-Benzazepines for the D1 Receptor" J. Comp. Chem. 1993, 14, 620.
  7. Cramer, C. J.; Famini, G. R.; Lowrey, A. H. "Use of Calculated Quantum Chemical Properties as Surrogates for Solvatochromic Parameters in Structure-Activity Relationships" Acc. Chem. Res. 1993, 26, 599.
  8. Cramer, C. J.; Truhlar, D. G. "Quantum Chemical Conformational Analysis of Glucose in Aqueous Solution" J. Am. Chem. Soc. 1993, 115, 5745.
  9. Cramer, C. J.; Truhlar, D. G. "Correlation and Solvation Effects on Heterocyclic Equilibria in Aqueous Solution" J. Am. Chem. Soc. 1993, 115, 8810.
  10. Jorgensen, W. L.; Nguyen, T. B. "Monte Carlo Simulations of the Hydration of Substituted Benzenes with OPLS Potential Functions" J. Comp. Chem. 1993, 13, 195.
  11. Lankin, D. C.; Chandrakumar, N. S.; Rao, S. N.; Spangler, D. P.; Snyder, J. P. "Protonated 3-Fluoropiperidines: An Unusual Fluoro Directing Effect and a Test for Quantitative Theories of Solvation" J. Am. Chem. Soc. 1993, 115, 3356.
  12. Leeds, J. M.; Brown, P. J.; McGeehan, G. M.; Brown, F. K.; Wiseman, J. S. "Isotope Effects and Alternative Substrate Reactivities for Tryptophan 2,3-Dioxygenase" J. Biol. Chem. 1993, 268, 17781.
  13. McKee, M. L. "Catalyzed Cis/Trans Isomerization of Diazene. A Computational Study" J. Phys. Chem. 1993, 97, 13608.
  14. Metcalfe, R. A.; Dodsworth, E. S.; Lever, A. B. P.; Pietro, W. J.; Stufkens, D. J. "Effect of Donors and Acceptors on the Twist Angle of Bis(bipyridine)ruthenium(II) 3,4-Diamino-3',4'-diimino-3',4'-dihydrobiphenyl. A Bifunctional Biphenyl Derivative and a Potential Molecular Switch" Inorg. Chem. 1993, 32, 3581.
  15. Acker, A.; Hoffmann, H. J.; Cimiraglia, R. "On the Tautomerism of Maleimide and Phthalimide Derivatives" J. Mol. Struct. (Theochem) 1994, 50, 6417.
  16. Asensio, J. L.; López, R.; Fernández-Mayoralas, A.; Jiménez-Barbero, J. "Conformational Studies on b-Galactopyranosyl-(1-->3) and (1-->4)-Xylopyranosides by NMR, Molecular Mechanics, Molecular Dynamics, and Semiempirical Calculations" Tetrahedron 1994, 50, 6417.
  17. Contreras, J. G.; Alderete, J. B. "MO Calculations of Solvent Effects on the Prototropic Tautomerism of 6-Thiopurine" J. Mol. Struct. (Theochem) 1994, 309, 137.
  18. Contreras, J. G.; Alderte, J. B. "SCF-MO Studies on the Tautomerism of 2-Mercaptopyrimidine in Aqueous Solution" Bol. Sci. Chil. Quim. 1994, 39, 17.
  19. Cramer, C. J.; Truhlar, D. G. "Development and Biological Applications of Quantum Mechanical Continuum Solvation Models" In Quantitative Treatments of Solute/Solvent Interactions; Theoretical and Computational Chemistry; Politzer, P. and Murray, J. S., Eds.; Elsevier: Amsterdam, 1994; Vol. 1; p. 9.
  20. Cramer, C. J.; Truhlar, D. G. "Quantum Chemical Conformational Analysis of 1,2-Ethanediol: Correlation and Solvation Effects on the Tendency to Form Internal Hydrogen Bonds in the Gas Phase and Aqueous Solution" J. Am. Chem. Soc. 1994, 116, 3892.
  21. Evleth, E. M.; Akacem, Y.; Colvin, M. "Comparison of Ab initio and AMSOL Semiempirical Free Energies of Solvation of 3rd-Row Species" Chem. Phys. Lett. 1994, 227, 412.
  22. Farnsworth, D. W.; Wink, D. A.; Roscher, N. M.; Michejda, C. J.; Smith, R. H. "Decomposition of Pyridinyltriazenes in Aqueous Buffer: A Kinetic and Mechanistic Investigation" J. Org. Chem. 1994, 59, 5942.
  23. Frau, J.; Donoso, J.; Muñoz, F.; Blanco, F. G. "140. Theoretical Calculations of b-Lactam Antibiotics" Helv. Chim. Acta 1994, 77, 1557.
  24. Jorgensen, W. L.; Detirado, P. I. M.; Severance, D. L. "Monte Carlo Results for the Effect of Solvation on the Anomeric Equilibrium for 2-Methoxytetrahydropyran" J. Am. Chem. Soc. 1994, 116, 2199.
  25. Lovas, S.; Murphy, R. F. "Solvated Structure Analysis of a Conformationally Restricted Analogue of Phenylalanine in a Dipeptide Model by the AM1-SM2 Method" J. Mol. Struct. (Theochem) 1994, 311, 297.
  26. Mavri, J.; Vogel, H. J. "Ion Pair Formation Involving Methylated Lysine Side Chains: A Theoretical Study" Proteins Struct. Funct. Genet. 1994, 18, 381.
  27. Pietro, W. J. "Deprotonation of Nitroalkanes" J. Chem. Ed. 1994, 71, 416.
  28. Rabinowitz, J. R.; Little, S. B. "Comparison of Quantum Mechanical Methods to Compute the Biologically Relevant Reactivities of Cyclopenta- Polycyclic Aromatic Hydrocarbons" Int. J. Quant. Chem. 1994, 52, 681.
  29. Severance, D. L.; Jorgensen, W. L. "Effects of Hydration and Multiple Reactant Conformers on the Claisen Rearrangement of Allyl Vinyl Ether from Computer Simulations" In Structure and Reactivity in Aqueous Solution; ACS Symposium Series; Cramer, C. J. and Truhlar, D. G., Eds.; American Chemical Society: Washington, DC, 1994; Vol. 568; p. 243.
  30. Storer, J. W.; Giesen, D. J.; Hawkins, G. D.; Lynch, G. C.; Cramer, C. J.; Truhlar, D. G.; Liotard, D. A. "Solvation Modeling in Aqueous and Nonaqueous Solvents: New Techniques and a Re-examination of the Claisen Rearrangement" In Structure and Reactivity in Aqueous Solution; ACS Symposium Series 568; Cramer, C. J. and Truhlar, D. G., Eds.; American Chemical Society: Washington, DC, 1994; p. 24.
  31. Tapia, O.; Andrés, J.; Safont, V. S. "Theoretical Study of Transition State Structures for Intramolecular Hydrogen Transfer in Molecular Models Representing D-Ribulose 1,5-Biphosphate. A Possible Molecular Mechanism for the Enolization Step in Rubisco" J. Phys. Chem. 1994, 98, 4821.
  32. Urban, J. J.; Vontersch, R. L.; Famini, G. R. "Effect of fluorine substitution on phenol acidities in the gas phase and in aqueous solution. A computational study using continuum solvation models" J. Org. Chem. 1994, 59, 5239.
  33. Wolfe, J. J.; Wright, J. D.; Reynolds, C. A.; Saunders, A. C. G. "Electrode Potentials for Bioreductive Agents from Neural Networks" Anti-Cancer Drug Des. 1994, 9, 85.
  34. Yang, B.; Wright, J.; Eldefrawi, M. E.; Pou, S.; Mackerell, A. D. "Conformational, Aqueous Solvation and pKa Contributions to the Binding and Activity of Cocaine, WIN 32 065-2 and the WIN Vinyl Analog" J. Am. Chem. Soc. 1994, 116, 8722.
  35. Andres, J.; Moliner, V.; Krechl, J.; Silla, E. "Transition State Structures for the Molecular Mechanism of Lactate Dehydrogenase Enzyme" J. Chem. Soc., Perkin Trans. 2 1995, 1551.
  36. Barrows, S. E.; Dulles, F. J.; Cramer, C. J.; Truhlar, D. G.; French, A. D. "Factors Controlling the Relative Stability of Alternative Chair Forms and Hydroxymethyl Conformations of D-Glucopyranose" Carbohydr. Res. 1995, 276, 219.
  37. Colvin, M. E.; Evleth, E.; Akacem, Y. "Quantum Chemical Studies of Pyrophosphate Hydrolysis" J. Am. Chem. Soc. 1995, 117, 4357.
  38. Contreras, G. J.; Alderete, J. B. "MO Studies on the Prototropic Tautomerism and Protonation of 2-Thiopurine" J. Mol. Struct. (Theochem) 1995, 334, 223.
  39. Contreras, J. G.; Alderete, J. B. "Aqueous Solvation Effect on the Prototropic Tautomerism of 2-Thiocytosine" J. Phys. Org. Chem. 1995, 8, 395.
  40. Donovan, W. H. "Theoretical Investigation of Isotopic Scrambling Mechanisms in 2-Chloroethyl Methyl Sulfide" Struct. Chem. 1995, 6, 243.
  41. Morley, J. O.; Naji, M. "Theoretical Studies on the Biocidal Activity of Phenylthiocyanates" J. Chem. Soc., Perkin Trans. 2 1995, 1301.
  42. Orozco, M.; Luque, F. J. "Theoretical Study of the Tautomerism and Protonation of 7-Aminopyrazolopyrimidine in the Gas Phase and in Aqueous Solution" J. Am. Chem. Soc. 1995, 117, 1378.
  43. Paneth, P. "Theoretical Calculations of Heavy-Atom Isotope Effects" Comput. Chem. 1995, 19, 11.
  44. Perakyla, M.; Pakkanen, T. A. "Model Assembly Study of the Ligand Binding by p-Hydroxybenzoate Hydroxylase--Correlation between the Calculated Binding Energies and the Experimental Dissociation Constants" Proteins 1995, 21, 22.
  45. Reynolds, C. A. "Density Functional Calculation of Quinone Electrode Potentials" Int. J. Quant. Chem. 1995, 56, 677.
  46. Sherer, E. C.; Turner, G. M.; Shields, G. C. "Investigation of the Potential Energy Surface for the First Step in the Alkaline Hydrolysis of Methyl Acetate" Int. J. Quant. Chem., Quant. Biol. Symp. 1995, 22, 83.
  47. Turner, G. M.; Sherer, E. C.; Shields, G. C. "A Computationally Efficient Procedure for Modeling the First Step in the Alkaline Hydrolysis of Esters" Int. J. Quant. Chem., Quant. Biol. Symp. 1995, 22, 103.
  48. Venanzi, T.; Bryant, B. P.; Venanzi, C. A. "Computational Analysis of Binding Affinity and Neural Response at the L-Alanine Receptor" J. Comput.-Aid. Mol. Des. 1995, 9, 439.
  49. Adalsteinsson, H.; Maulitz, A. H.; Bruice, T. C. "Calculation of the Potential Energy Surface for Intermolecular Amide Hydrogen Bonds" J. Am. Chem. Soc. 1996, 118, 7689.
  50. Bagno, A.; Dorigo, F.; McCrae, P.; Scorrano, G. "Solvent Effect on Relative N- and O-acidity. Inversion of the Deprotonation Site of 2- and 4-[(2,4,6-Trinitrophenyl)amino]benzoic Acids" J. Chem. Soc., Perkin Trans. 2 1996, 2163.
  51. Barrows, S. E.; Cramer, C. J.; Truhlar, D. G.; Weber, E. J.; Elovitz, M. S. "Factors Controlling Regioselectivity in the Reduction of Polynitroaromatics in Aqueous Solution" Environ. Sci. Technol. 1996, 30, 3028.
  52. Contreras, J. G.; Madariaga, S. T.; Alderete, J. B. "Aqueous Solvation Effect on the Tautomerism of 8-Azapurine" J. Mol. Struct. (Theochem) 1996, 365, 63.
  53. Cramer, C. J.; Truhlar, D. G. "Continuum Solvation Models" In Solvent Effects and Chemical Reactivity; Tapia, O. and Bertrán, J., Eds.; Kluwer: Dordrecht, 1996; p. 1.
  54. Donovan, W. H.; White, W. E. "A semiempirical study of 2,2´-dichlorodiethyl sulfide SN2 and neighboring group hydrolysis reaction mechanisms in the gas phase and in aqueous solution" J. Mol. Struct. (Theochem) 1996, 370, 209.
  55. Frau, J.; Donoso, J.; Muñoz, F.; Garcia Blanco, F. "Theoretical Calculations on b-Lactam Antibiotics. Part VII. Influence of the Solvent on the Basic Hydrolysis of the b-Lactam Ring" Helv. Chim. Acta 1996, 79, 353.
  56. Harris, D.; Loew, G. "Comparative Study of Free Energies of Solvation of Phenylimidazole Inhibitors of Cytochrome P450cam by Free Energy Simulation, AMSOL, and Poisson Boltzmann Methods" J. Comp. Chem. 1996, 17, 273.
  57. Kirschner, K. N.; Sherer, E. C.; Shields, G. C. "Use of the Supermolecule Approach to Model the Syn and Anti Conformations of Solvated Cyclic 3',5'-Adenosine Monophosphate" J. Phys. Chem. 1996, 3293.
  58. Lee, I.; Lee, D.; Lee, J. K.; Kim, C. K.; Lee, B.-S. "Theoretical Studies on the Base-Catalyzed Rearrangement of 4,4´-Disubstituted Benzils" J. Chem. Soc., Perkin Trans. 2 1996, 2519.
  59. Lombardo, F.; Blake, J. F.; Curatolo, W. J. "Computation of Brain-Blood Partitioning of Organic Solutes via Free Energy Calculations" J. Med. Chem. 1996, 39, 4750.
  60. Mavri, J.; Vogel, H. J. "Ion Pair Formation of Phosphorylated Amino Acids and Lysine and Arginine Side Chains: A Theoretical Study" Proteins Struct. Funct. Genet. 1996, 24, 495.
  61. Rao, B. G.; Kim, E. E.; Murcko, M. A. "Calculation of Solvation and Binding Free Energy Differences between VX-478 and Its Analogs by Free Energy Perturbation and AMSOL Methods" J. Comput.-Aid. Mol. Des. 1996, 10, 23.
  62. Scherer, E. C.; Turner, G. M.; Lively, T. N.; Landry, D. W.; Shields, G. C. "A Semiempirical Transition State Structure for the First Step in the Alkaline Hydrolysis of Cocaine. Comparison between the Transition State Structure, the Phosphonate Monoester Transition State Analog, and a Newly Designed Thiophosphonate Transition State Analog" J. Mol. Model. 1996, 2, 62.
  63. Schuurmann, G. "Modeling pKa of Carboxylic Acids and Chlorinated Phenols" Quant. Struct.-Act. Relat. 1996, 15, 121.
  64. Stinchcomb, D. M.; Pranata, J. "Conformational and Tautomeric Equilibria of Formohydroxamic Acid in the Gas Phase and Aqueous Solution" J. Mol. Struct. (Theochem) 1996, 370, 25.
  65. Wang, J.; Boyd, R. J. "A theoretical study of proton transfers in aqueous para-, ortho-hydroxypyridine and para-, ortho-hydroxyquinoline" Chem. Phys. Lett. 1996, 259, 647.
  66. Armand, P.; Kirshenbaum, K.; Falicov, A.; Dill, K. A.; Zuckermann, R. N.; Cohen, F. E. "Chiral N-substituted Glycines Can Form Stable Helical Conformations" Folding & Design 1997, 2, 369.
  67. Barbuch, R.; Curran, T. T.; Hay, D. A.; Vaz, R. J. "Purification of 9N-[(1´R,3´R)-trans-3´-Hydroxycyclopentanyl]adenine HCl: a Combination of Theory and Experiment" Tetrahedron 1997, 53, 7181.
  68. Bhattacharjee, A. K.; Pundlik, S. S.; Gadre, S. R. "Conformational and Electrostatic Properties of Naphthazarin, Juglone, and Naphthoquinone: An ab Initio Theoretical Study" Cancer Invest. 1997, 15, 531.
  69. Carballeira, L.; Pérez-Juste, I. "Ab Initio Study of the Axial/Equatorial Equilibrium in N- and O-Containing Rings in Gas Phase and Aqueous Solution: 1-Oxa-3-aza-, 1-Oxa-3,5-diaza-, 1,3-Dioxa-5-azacyclohexanes and N-Methyl Derivatives" J. Org. Chem. 1997, 62, 6144.
  70. Charifson, P. S.; Shewchuk, L. M.; Rocque, W.; Hummel, C. W.; Jordan, S. R.; Mohr, C.; Pacofsky, G. J.; Peel, M. R.; Rodriguez, M.; Sternbach, D. D.; Consler, T. G. "Peptide Ligands of pp60c-src SH2 Domains: A Thermodynamic and Structural Study" Biochemistry 1997, 36, 6283.
  71. Chou, P. T.; Wei, C. Y.; Hung, F. T. "Conjugated Dual Hydrogen Bonds Mediating 2-Pyridone/2-Hydroxypyridine Tautomerism" J. Phys. Chem. B1997, 101, 9119.
  72. Cocchi, M.; Fanelli, F.; Menziani, M. C.; De Benedetti, P. G. "Conformational analysis and theoretical quantitative size and shape-affinity relationships of N4-protonated N1-arylpiperazine 5-HT1a serotoninergic ligands" J. Mol. Struct. (Theochem) 1997, 397, 129.
  73. Cramer, C. J.; Truhlar, D. G.; Falvey, D. E. "Singlet-Triplet Splittings and 1,2-Hydrogen Shift Barriers for Methylphenylborenide, Methylphenylcarbene, and Methylphenylnitrenium in the Gas Phase and Solution. What a Difference a Charge Makes" J. Am. Chem. Soc. 1997, 119, 12338.
  74. Cramer, C. J.; Truhlar, D. G.; French, A. D. "Exo-anomeric Effects on Energies and Geometries of Different Conformations of Glucose and Related Systems in the Gas Phase and Aqueous Solution" Carbohydr. Res. 1997, 298, 1.
  75. Frau, J.; Donoso, J.; Muñoz, F.; Garcia Blanco, F. "Semiempirical and ab initio clculations on the alkaline hydrolysis of the b-lactam ring" J. Mol. Struct. (Theochem) 1997, 390, 247.
  76. Giesen, D. J.; Chambers, C. C.; Cramer, C. J.; Truhlar, D. G. "What Controls Partitioning of the Nucleic Acid Bases Between Chloroform and Water?" J. Phys. Chem. B 1997, 101, 5084.
  77. Greenwood, J. R.; Capper, H. R.; Allan, R. D.; Johnston, G. A. R. "Tautomerism of Hydroxypyridazines: The N-Oxides" J. Mol. Struct. Theochem1997, 419, 97.
  78. Hawkins, G. D.; Cramer, C. J.; Truhlar, D. G. "New Methods for Potential Functions for Simulating Biological Molecules" J. Chim. Phys. 1997, 94, 1448.
  79. Kim, C. K.; Lee, I. "Theoretical Studies on the Gas-phase Wolff Rearrangement of a-Ketocarbenes" Bull. Korean Chem. Soc. 1997, 18, 395.
  80. Kim, W. K.; Ryu, W. S.; Park, H. Y.; Han, I. S.; Kim, C. K.; Lee, I. "Theoretical Studies on the Nucleophilic Substitution Reactions of 1-Phenylethyl Chlorides" Bull. Korean Chem. Soc. 1997, 18, 868.
  81. Lee, I.; Kim, C. K.; Lee, B.-S.; Kim, C. K.; Lee, H. W.; Han, S. "Theoretical Studies on the Transition-State Imbalance in Malononitrile Anion-Forming Reactions in the Gas Phase and in Water" J. Phys. Org. Chem. 1997, 10, 908.
  82. Li, Y.; MacKerell, A. D.; Egorin, M. J.; Ballesteros, M. F.; Rosen, D. M.; Wu, Y.-W.; Blamble, D. A.; Callery, P. S. "Comparative Molecular Field Analysis-based Predictive Model of Structure-Function Relationships of Polyamine Transport Inhibitors in L1210 Cells" Cancer Res.1997, 57, 234.
  83. Liljefors, T.; Norrby, P.-O. "An ab Initio Study of the Trimethylamine-Formic Acid and the Trimethylammonium Ion-Formate Anion Complexes. Their Monohydrates, and Continuum Solvation" J. Am. Chem. Soc.1997, 119, 1052.
  84. Miguel del Corral, J.; Gordaliza, M.; Castro, A.; López-Vázquez, L.; García-Grávalos, D.; Broughton, H. B.; San Feliciano, A. "Bioactive Isoxazoline and Oxime Derivatives from 7-Ketolignans" Tetrahedron 1997, 53, 6555.
  85. Rastelli, G.; Constantino, L.; Albasini, A. "A Model of the Interaction of Substrates and Inhibitors with Xanthine Oxidase" J. Am. Chem. Soc. 1997, 119, 3007.
  86. Restrepo-Cossio, A. A.; Cano, H.; Mari, F.; Gonzalez, C. A. "Theoretical Study of the Mechanism of the Wittig Reaction: Ab Initio and MNDO-PM3 Treatment of the Reaction of Unstabilized, Semistabilized, and Stabilized Ylides with Acetaldehyde" Heteroatom Chem. 1997, 8, 557.
  87. Sapse, A.-M.; Mezei, M.; Karakhanov, I.; Jain, D. C. "Solvent effect on the conformation of the Hoechst 33258 agent" J. Mol. Struct. (Theochem) 1997, 393, 25.
  88. Sherer, E. C.; Yang, G.; Turner, G. M.; Shields, G. C.; Landry, D. W. "Comparison of Experimental and Theoretical Structures of a Transition State Analogue Used for the Induction of Anti-Cocaine Catalytic Antibodies" J. Phys. Chem. A 1997, 109, 8526.
  89. Trohalaki, S.; Pachter, R. "Partition Coefficients of Fuel System Icing Inhibitors: Semiempirical Molecular Orbital Calculations" Energy & Fuels 1997, 11, 647.
  90. Urban, J. J.; Cronin, C. W.; Roberts, R. R.; Famini, G. R. "Conformational Preferences of 2-Phenethylamines. A Computational Study of Substituent Effects on the Intramolecular Amine-Aryl Interactions in Charged and Neutral 2-Phenethylamines" J. Am. Chem. Soc. 1997, 119, 12292.
  91. Venkateswarlu, D.; Duncan Lyngdoh, R. H. "Mutagenic significance of proton acidities in methylated guanine and thymine bases and deoxynucleosides: a theoretical study" J. Mol. Struct. (Theochem) 1997, 393, 151.
  92. Zheng, Y.-J.; Bruice, T. C. "On the Dehalogenation Mechanism of 4-Chlorobenzoyl CoA by 4-Chlorobenzoyl CoA Dehalogenase: Insights from Study Based on the Nonenzymatic Reaction" J. Am. Chem. Soc. 1997, 119, 3868.
  93. Zheng, Y.-J.; Bruice, T. C. "A Theoretical Examination of the Factors Controlling the Catalytic Efficiency of a Transmethylation Enzyme: Catechol O-Methyltransferase" J. Am. Chem. Soc. 1997, 119, 8137.
  94. Zipse, H. "[1,2]-acyloxy shifts in radicals. A computational investigation of substituent and solvent effects" J. Am. Chem. Soc. 1997, 119, 1087.
  95. Adalsteinsson, H.; Bruice, T. C. "What Is the Mechanism of Catalysis of Ester Aminolysis by Weak Amine Bases? Comparison of Experimental Studies and Theoretical Investigation of the Aminolysis of Substituted Phenyl Esters of Quinoline-6- and -8-Carboxylic Acids" J. Am. Chem. Soc.1998, 120, 3440.
  96. Agback, M.; Lunell, S.; Hussenius, A.; et al. "Theoretical studies of proton transfer reactions in 1-methylindene" Acta Chem. Scand.1998, 52, 541.
  97. Aleman, C.; Ishiki, H. M.; Armelin, E. A.; et al. "Free energies of solvation for peptides and polypeptides using SCRF methods" Chem. Phys.1998, 233, 85.
  98. Alvarez-Idaboy, J. R.; Kryachko, E. S. "Nonrigidity of molecules in solvent and its impact on infrared spectrum: substituted phenols and trimethylamine N-oxide, I" J. Mol. Struct. (Theochem)1998, 433 263.
  99. Barrows, S. E.; Storer, J. W.; Cramer, C. J.; French, A. D.; Truhlar, D. G. "Factors Controlling the Relative Stability of Anomers and Hydroxymethyl Conformers of Glucopyranose" J. Comp. Chem. 1998, 19, 1111.
  100. Bringmann, G.; Vitt, D.; Kraus, J.; Breuning, M. "Novel concepts in directed biaryl synthesis. 71. The ortho-hydroxy-ortho'-formyl biaryl/lactol equilibrium: quantum-chemical studies on structure and dynamics"  Tetrahedron  1998,  5436,  10691.
  101. Chambers, C. C.; Archibong, E. F.; Jabalameli, A.; Sullivan, R. H.; Giesen, D. J.; Cramer, C. J.; Truhlar, D. G. "Quantum Mechanical and 13C Dynamic NMR Study of 1,3-Dimethylthiourea Conformational Isomerism" J. Mol. Struct. (Theochem) 1998, 425, 61.
  102. Charles-Nicolas, O.; Lacroix, J. C.; Lacaze, P.C. "Modeling redox potential of small organic molecules by means of a quantum chemistry method" J. Chim. Phys. PCB1998, 95, 1457.
  103. Frau, J.; Donoso, J.; Munoz, F.; Blanco, F. G. "Calculations on the Low Energy Conformers of N-Acetyl-O-alanyl-D-alanine" Biopolymers 1998, 45, 119.
  104. Giesen, D. J.; Chambers, C. C.; Hawkins, G. D.; Cramer, C. J.; Truhlar, D. G. "Modeling Free Energies of Solvation and Transfer" In Computational Thermochemistry: Prediction and Estimation of Molecular Thermodynamics; American Chemical Society Symposium Series 677; Irikura, K. and Frurip, D. J., Eds.; American Chemical Society: Washington, DC, 1998; 285.
  105. Greenwood, J. R.; Capper, H. R.; Allan, R. D.; Johnston, G. A. R. "The Tautomerism of Pyridazinediones" Internet J. Chem. 1998, 1, article 21.
  106. Hall, N. E.; Smith, B. J. "Solvation Effects on Zwitterion Formation" J. Phys. Chem. A1998, 102, 3985.
  107. Kaminski, G. A.; Jorgensen, W. L. "A Quantum Mechanical and Molecular Mechanical Method Based on CM1A Charges: Applications to Solvent Effects on Organic Equilibria and Reactions" J. Phys. Chem. B1998, 102, 1787.
  108. Kim, C. K.; Lee, I. Y.; Chung, D. S.; Lee, B.-S.; Lee, I.  "PM3 studies on the acid-catalyzed hydrolysis of 1-phenoxyethyl propionate"   Bull. Korean Chem. Soc.  1998,  19,  993.
  109. Kryachko, E. S.; Zundel, G.  "Quantum chemical study of 1-methyladenine and its spectra in gas phase and in solvent. I"  J. Mol. Struct. 1998,  446,  41.
  110. Lieske, S. F.; Yang, B.; Eldefrawi, M. E.; MacKerell, A. D.; Wright, J. "(-)-3 beta-Substituted Ecgonine Methyl Esters as Inhibitors for Cocaine Binding and Dopamine Uptake" J. Med. Chem.1998, 41, 864.
  111. Morley, J. O.; Oliver, A. J.; Charlton, M. H. "Theoretical Studies on the Biocidal Activity of 5-Chloro-3-isothiazolone" J. Mol. Struct. (Theochem) 1998, 429, 103.
  112. Pagliara, A.; Testa, B.; Carrupt, P. A.; Jolliet, P.; Morin, C.; Morin, D.; Urien, S.; Tillement, J. P.; Rihoux, J. P. "Molecular Properties and Pharmacokinetic Behavior of Cetirizine, a Zwitterionic H-1-receptor Antagonist" J. Med. Chem.1998, 41, 853.
  113. Reinwald, G.; Zimmermann, I. "A Combined Calorimetric and Semiempirical Quantum Chemical Approach to Describe the Solution Thermodynamics of Drugs" J. Pharm. Sci.1998, 87, 745.
  114. Schiott, B.; Zheng, Y. J.; Bruice, T.C. "Theoretical investigation of the hydride transfer from formate to NAD(+) and the implications for the catalytic mechanism of formate dehydrogenase" J. Am. Chem. Soc.1998, 120, 7192.
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