Cellular Automata Models of Chemical Systems

References

• Moore , J. W. and Pearson , R. G. 1981 . Kinetics and Mechanism. , 296 – 300 . New York : J. Wiley & Sons .
   Google Scholar
• Bashe , T. , Moerner , W. E. , Orrit , M. and Wild , U. P. 1997 . Single-Molecule Optical Detection, Imaging and Spectroscopy. , Weinheim, , Germany : VCH Publ. .
   Google Scholar
• Haile , J. M. 1992 . Molecular Dynamics Simulations: Elementary Methods , 11 – 18 . New York : J. Wiley & Sons .
   Google Scholar
• Elcock , A. H. 1996 . Electrostatic channeling in the bifunctional enzyme dihydrofolate reductase-thymidylate synthase. . J. Molec. Biol. , 262 : 370 – 374 .
   PubMed Web of Science ®Google Scholar
• Kier , L. B. and Cheng , C.-K. 1996 . Lipophilicity in Drug Action and Toxicity , Edited by: Pliska , V. , Testa , B. and van de Waterbeemd , H. 183 – 184 . Weinheim, , Germany : VCH Publ. .
   Google Scholar
• von Neumann . 1966 . Theory of Self-Reproducing Automata. , Edited by: Burks , A. Champagne, IL : Univ. of Illinois Press .
   Google Scholar
• Ermentrout , G. B. and Edelstein-Keshet , L. 1993 . Cellular automata approaches to biological modeling. . J. Theor. Biol. , 160 : 97 – 133 .
   PubMed Web of Science ®Google Scholar
• Blumberg , R. L. , Shlifer , G. and Stanley , H. E. 1980 . Monte Carlo tests of the universality in a correlated-site percolation problem. . J. Phys. A: Math. Gen. , 13 : L 147 – 150 .
   Google Scholar
• Brodsky , M. H. and Leary , P. H. 1980 . The temperature dependence of the refractive index of hydrogenated amorphous silicon and implications for electroreflectance. . Bull. Am. Phys. Soc. , 25 : 260 – 265 .
   Google Scholar
• Haggis , G. H. , Hasted , J. B. and Buchanan , T. J. 1952 . The dielectric properties of water in solutions. . J. Phys. Chem. , 54 : 1452 – 1464 .
   Google Scholar
• Walrafen , G. E. 1968 . Structure of Water, Hydrogen-Bonded Systems , Edited by: Covington , A. K. and Jones , P. 173 – 175 . London : Taylor and Francis Publ. .
   Google Scholar
• Kier , L. B. and Cheng , C.-K. 1994 . A cellular automata model of water. . J. Chem. Inf. Comp. Sci. , 34 : 647 – 652 .
   Google Scholar
• Luck , W. A. P. 1986 . Role of hydrogen bonding in the structure of liquids. . Acta Chim. Hung. Acad. Sci. , 121 : 119 – 145 .
   Google Scholar
• Kier , L. B. and Cheng , C.-K. 1997 . A cellular automata model of the soluble state. . J. Math. Chem. , 21 : 71 – 81 .
   Google Scholar
• Kier , L. B. , Cheng , C.-K. and Testa , B. 1995 . A celluar automata model of the hydrophobic effect. . Pharm. Res. , 12 : 615 – 620 .
   Google Scholar
• Geiger , A. , Stillinger , F. H. and Rahman , A. 1979 . Aspects of the percolation process for hydrogen bonded networks in water. . J. Phys. Chem. , 70 : 4186 – 4192 .
   Google Scholar
• Jorgensen , W. L. , Gao , J. and Ravimohan , C. 1985 . Monte Carlo simulations of alkanes in water: Hydration numbers and hydro-phobic effect. . J. Phys. Chem. , 89 : 3470 – 3477 .
   Web of Science ®Google Scholar
• Blokzijl , W. and Engberts , J. B. F. N. 1993 . Hydrophobic effects, opinions and facts. . Angew. Chem. Int. Ed. Engl. , 32 : 1545 – 1579 .
   Web of Science ®Google Scholar
• Hummer , G. , Garde , S. , Garcia , A. E. , Pohorille , A. and Pratt , L. R. 1996 . An information theory model of hydrophobic interaction. . Proc. Nat. Acad. Sci. , 93 : 8951 – 8955 .
   PubMed Web of Science ®Google Scholar
• Ohmine , I. and Tanaka , H. 1993 . Fluctuation, relaxations and hydration in liquid water, hydrogen bond rearrangement dynamics. . Chem. Rev. , 93 : 2545 – 2566 .
   Web of Science ®Google Scholar
• Kier , L. B. , Cheng , C.-K. and Testa , B. 1995 . A cellular automata model of dissolution. . Pharm. Res. , 12 : 1521 – 1525 .
   Google Scholar
• Kier , L. B. , Cheng , C.-K. and Testa , B. 1997 . A cellular automata model of diffusion in aqueous systems. . J. Pharm. Sci. , 86 : 774 – 778 .
   Google Scholar
• Gary-Bobo , C. M. and Weber , H. W. 1969 . Diffusion of alcohols and amides in water from 4 to 37°. . J. Phys. Chem. , 73 : 1155 – 1156 .
   Google Scholar
• Horowitz , S. B. and Fenichel , I. R. 1964 . Solute diffusional specificity in hydrogen bonding systems. . J. Phys. Chem. , 68 : 3378 – 3385 .
   Google Scholar
• Flynn , G. L. , Yalkowsky , S. H. and Roseman , T. J. 1974 . Mass transport models: Theoretical concepts. . J. Pharm. Sci. , 63 : 479 – 510 .
   PubMed Web of Science ®Google Scholar
• Cheng , C.-K. and Kier , L. B. 1955 . A cellular automata model of oil-water partitioning. . J. Chem. Inf. Comp. Sci. , 35 : 1054 – 1059 .
   Google Scholar
• Kier , L. B. and Cheng , C.-K. 1996 . Lipophilicity in Drug Action and Toxicity , Edited by: Pliska , V. , Testa , B. and van de Waterbeemd , H. 187 – 192 . Weinheim, , Germany : VCH Publ. .
   Google Scholar
• Benjamin , I. 1992 . Theoretical studies of water/1,2-dichloroethane interface: Structure, dynamics and conformational equilibria at the liquid-liquid interface. . J. Phys. Chem. , 97 : 1432 – 1445 .
   Google Scholar
• Carpenter , I. L. and Hebre , W. J. 1990 . A Molecular dynamics study of the hexane/water interface. . J. Chem. Phys. , 94 : 531 – 536 .
   Google Scholar
• Gao , J. and Jorgensen , W. L. 1988 . Theoretical examination of hexanol/water interfaces. . J. Phys. Chem. , 92 : 5813 – 5822 .
   Web of Science ®Google Scholar
• Luise , P. 1987 . Monte Carlo simulation of liquid-liquid benzene/water interface. . J. Chem. Phys. , 86 : 4177 – 4187 .
   Google Scholar
• Meyer , M. , Mareschal , M. and Hayoun , M. 1988 . Computer modeling of a liquid interface. . J. Chem. Phys. , 89 : 1067 – 1073 .
   Web of Science ®Google Scholar
• Smit , B. , Hilbers , P. A. J. , Esselink , K. , Rubert , L. A. M. , va Os , N. M. and Schlijper , A. G. 1991 . Structure of a water/oil interface in the presence of micelles: A computer simulation study. . J. Phys. Chem. , 95 : 6361 – 6368 .
   Web of Science ®Google Scholar
• Jones , M. N. and Chapman , D. 1994 . Micelles, Monolayers, Biomem-branes , 252 New York : J. Wiley & Sons .
   Google Scholar
• Mukergee , P. and Mysels , K. J. 1971 . Critical Micelle Concentration in Aqueous Surfactant Systems , 222 Washington, D.C. : National Bureau of Standards .
   Google Scholar
• Kier , L. B. , Cheng , C.-K. and Testa , B. 1996 . A cellular automata model of micelle formation. . Pharm. Res. , 13 : 1419 – 1422 .
   Google Scholar
• Espada , L. , Jones , M. N. and Pilcher , G. 1970 . Enthalpy of micellization of d-dodecyltrimethyl ammonium bromide. . J. Chem. Thermo. , 12 : 1 – 8 .
   Google Scholar
• Seybold , P. G. , Kier , L. B. and Cheng , C.-K. 1997 . Simulation of first-order chemical kinetics using cellular automata. . J. Chem. Info. Comput. Sci. , 37 : 386 – 391 .
   Google Scholar
• Seybold , P. G. , Kier , L. B. and Cheng , C.-K. 1998 . Stochastic cellular automata models of molecular excited-state dynamics. . J. Phys. Chem. , 102 : 886 – 891 .
   Google Scholar
• Seybold , P. G. , Kier , L. B. and Cheng , C.-K. 1999 . Aurora Borealis: Stochastic cellular automata simulations of the excited-state dynamics of oxygen atoms. . Int. J. Quantum Chem , in press.
   Google Scholar
• Kella , D. , Vejby-Christiansen , L. , Johnson , P. J. , Pedersen , H. B. and Andersen , L. H. 1997 . The Source of green light emission determined from a heavy-ion storage ring experiment. . Science , 276 : 1530 – 1533 .
   Google Scholar
• Okabe , H. 1978 . Photochemistry of Small Molecules , 370 New york : Wiley .
   Google Scholar
• Moore , J. H. , Kier , L. B. , Cheng , C. K. and Seybold , P. G. Simulations of second-order chemical kinetics using cellular automata. . To be published. ,
   Google Scholar
• Kier , L. B. , Cheng , C. K. , Tute , M. and Seybold , P. G. 1998 . A cellular automata model of acid dissociation. . J. Chem. Info. Comput. Sci. , 38 : 271 – 275 .
   Google Scholar
• Kier , L. B. , Cheng , C. -K. , Testa , B. and Carrupt , P. -A. 1996 . A cellular automat model of enzyme kinetics. . J. Molec. Graphics. , 14 : 227 – 231 .
   PubMedGoogle Scholar
• Hansch , C. 1969 . A quantitative approach to structure-activity relationships. . Acc. Chem. Res. , 2 : 232 – 254 .
   Web of Science ®Google Scholar
• Hansch , C. and Leo , A. 1995 . Exploring QSAR. , 557 Washington, D.C. : American Chemical Society .
   Google Scholar
• Kier , L. B. and Testa , B. 1995 . Complexity and emergence in drug research. . Advances in Drug Research , 26 : 1 – 43 .
   Google Scholar