References
- Diwekar , U.M. 2003 . Greener by design . Environ. Sci. Technol. , 37 : 5432
- DeBolt , S.E. and Kollman , P.A. 1995 . Investigation of structure, dynamics and solvation in 1-octanol and its water-saturated solution: molecular dynamics and free-energy perturbation studies . J. Am. Chem. Soc. , 117 : 5316
- Gmehling , J. and Onken , U. 1974 . Vapor Liquid Equilibrium Data Collection , Frankfurt/Main : Dechema . Flushing, NY
- Kim , K.-J. and Diwekar , U.M. 2002a . Hammersley stochastic annealing: efficiency improvement for combinatorial optimization under uncertainty IIE Trans . IIE Trans. , 34 ( 9 ) : 761
- Kim , K.-J. and Diwekar , U.M. 2002b . Efficient combinatorial optimization under uncertainty. 2. Application to stochastic solvent selection . Ind. Eng. Chem. Res. , 41 : 1285
- Crosby , D. 1998 . Environmental Toxicology and Chemistry , New York : Oxford University Press .
- Hansch , C. and Fujita , T. 1964 . A method for the correlation of biological activity and chemical structure . J. Am. Chem. Soc. , 86 : 1616
- Gao , C. , Govind , R. and Tabak , H.H. 1992 . Application of the group contribution method for predicting the toxicity of organic chemicals . Environ. Toxicol. Chem. , 11 : 631
- Wienke , G. and Gmehling , J. 1998 . Prediction of octanol–water partition coefficients, Henry coefficients, and water solubilities using UNIFAC . Toxicol. Environ. Chem. , 65 : 57
- Lin , S.-T. and Sandler , S.I. 1999 . Prediction of octanol–water partition coefficients using a group contribution solvation model . Ind. Eng. Chem. Res. , 38 : 4081
- Marrero , J. and Gani , R. 2002 . Group-contribution-based estimation of octanol/water partition coefficient and aqueous solubility . Ind. Eng. Chem. Res. , 41 ( 25 ) : 6623
- Linkov , I. , Ames , M.R. , Crouch , E.A.C. and Satterstrom , F.K. 2005 . Uncertainty in octanol–water partition coefficient: implications for risk assessment and remedial costs . Environ. Sci. Technol. , 39 ( 18 ) : 6917
- Kalagnanam , J.R. and Diwekar , U.M. 1997 . An efficient sampling technique for off-line quality control . Technometrics , 39 : 308
- Diwekar , U.M. and Kalagnanam , J.R. 1996 . Robust design using an efficient sampling technique . Comput. Chem. Eng. , 20 : S389
- Fu , Y. and Diwekar , U.M. 2004 . An efficient sampling approach to multi-objective optimization . Ann. Oper. Res. , 132 : 109
- Tayal , M.C. and Diwekar , U.M. 2001 . Novel sampling approach to optimal molecular design under uncertainty . AIChE J. , 47 : 609
- Frenkel , D. and Smit , B. 1996 . Understanding Molecular Simulation: From Algorithms to Applications , San Diego : Academic Press .
- Best , S.A. , Merz , K.M. and Reynolds , C.H. 1999 . Free Energy perturbation study of octanol/water partition coefficients: comparison with continuum GB/SA calculations . J. Phys. Chem. B , 103 : 714
- Lyubartsev , A.P. , Jacobsson , S.P. , Sundholm , G. and Laaksonen , A. 2001 . Solubility of organic compouns in water/octanol systems-an expanded ensemble molecular dynamics simulation study of log P parameters . J. Phys. Chem. B , 105 : 7775
- Chen , B. and Siepmann , J.I. 2000a . Partitioning of alkane and alcohol solutes between water and (dry or wet) 1-octanol . J. Am. Chem. Soc. , 122 : 6464
- Siepmann , J.I. and Frenkel , D. 1992 . Configurational bias Monte–Carlo—a new sampling scheme for flexible chains . Mol. Phys. , 75 ( 1 ) : 59
- Vlugt , T.J.H. , Martin , M.G. , Smit , B. , Siepmann , J.I. and Krishna , R. 1998 . Improving the efficiency of the configurational-bias Monte Carlo algorithm . Mol. Phys. , 94 ( 4 ) : 727
- Martin , M.G. and Siepmann , J.I. 1999 . Novel configurational-bias Monte Carlo method for branched molecules. Transferable potentials for phase equilibria. 2. United-atom description of branched alkanes . J. Phys. Chem. B , 103 ( 21 ) : 4508
- Wick , C.D. and Siepmann , J.I. 2000 . Self-adapting fixed-end-point configurational-bias Monte Carlo method for the regrowth of interior segments of chain molecules with strong intramolecular interactions . Macromolecules , 33 ( 19 ) : 7207
- Chen , Z. and Escobedo , F.A. 2000 . A Configurational-bias approach for the simulation of inner sections of linear and cyclic molecules . J. Chem. Phys. , 113 ( 24 ) : 11382
- Abreu , C.R.A. and Escobedo , F.A. 2005 . A novel configurational-bias Monte Carlo method for lattice polymers: application to molecules with multicyclic architectures . Macromolecules , 38 ( 20 ) : 8532
- Chen , B. and Siepmann , J.I. 2000b . A novel Monte Carlo algorithm for simulating strongly associating fluids: applications to water, hydrogen fluoride, and acetic acid . J. Phys. Chem. B , 104 : 8725
- Okamoto , Y. 2004 . Generalized-ensemble algorithms: enhanced sampling techniques for Monte Carlo and molecular dynamics simulations . J. Mol. Graphics Model. , 22 ( 5 ) : 425
- Mitsutake , A. , Sugita , Y. and Okamoto , Y. 2001 . Generalized-ensemble algorithms for molecular simulations of biopolymers . Biopolymers , 60 ( 2 ) : 96
- Berg , B.A. and Neuhaus , T. 1991 . Multicanonical algorithms for 1st order phase-transitions . Phys. Lett. B , 267 ( 2 ) : 249
- Lyubartsev , A.P. , Martinovski , A.A. , Shevkunov , S.V. and Vorontsov-Velyaminov , P.N. 1992 . New approach to Monte–Carlo calculation of the free-energy—method of expanded ensembles . J. Chem. Phys. , 96 : 1776
- Marinari , E. and Parisi , G. 1992 . Simulated tempering—a new Monte Carlo scheme . Europhys. Lett. , 19 : 451
- Hukushima , K. and Nemoto , K. 1996 . Exchange Monte Carlo method and application to spin glass simulations . J. Phys. Soc. Jpn. , 65 : 1604
- Franz , D.D. , Freeman , D.L. and Doll , J.D. 1990 . Reducing quasi-ergodic behavior in Monte Carlo simulation by J-Walking: applications to atomic clusters . J. Chem. Phys. , 93 : 2769
- Zhou , R.H. and Berne , B.J. 1997 . Smart walking: a new method for Boltzmann sampling of protein conformations . J. Chem. Phys. , 107 ( 21 ) : 9185
- Mak , C.H. 2005 . Stochastic potential switching algorithm for Monte Carlo simulations of complex systems . J. Chem. Phys. , 122 ( 21 ) : 214110
- Choi , S.H. and Jhon , M.S. 1999 . Valley restrained Monte Carlo procedure as a method to improve sampling efficiency . Mol. Simul. , 22 ( 2 ) : 123
- Attard , P. 1997 . A grand canonical simulation technique for dense and confined fluids with application to a Lennard–Jones fluid . J. Chem. Phys. , 107 ( 8 ) : 3230
- Chen , B. , Potoff , J.J. and Siepmann , J.I. 2000 . Adiabatic nuclear and electronic sampling Monte Carlo simulations in the Gibbs ensemble: application to polarizable force fields for water . J. Phys. Chem. B , 104 ( 10 ) : 2378
- Strnad , M. and Nezbeda , I. 2000 . Parallelized sampling of the Gibbs ensemble . Mol. Phys. , 98 ( 22 ) : 1887
- Opps , S.B. and Schofield , J. 2001 . Extended state-space Monte Carlo methods . Phys. Rev. E , 6305 : 5
- Frenkel , D. 2004 . Speed-up of Monte Carlo simulations by sampling of rejected states . Proc. Natl. Acad. Sci. USA , 101 ( 51 ) : 17571
- Leblanc , B. , Braunschweig , B. , Toulhoat , H. and Lutton , E. 2003 . Improving the sampling efficiency of Monte Carlo molecular simulations: an evolutionary approach . Mol. Phys. , 101 ( 22 ) : 3293
- Eleftheriou , M. , Kim , D. , Doll , J.D. and Freeman , D.L. 1997 . Information theory and the optimization of Monte Carlo simulations . Chem. Phys. Lett. , 276 ( 5–6 ) : 353
- McKay , M.D. , Beckman , R.J. and Conover , W.J. 1979 . A comparison of three methods of selecting values of input variables in the analysis of output from a computer code . Technometrics , 21 ( 2 ) : 239
- Iman , R.J. and Shortencarier , M.J. 1984 . A FORTRAN77 Program and User's Guide for Generation of Latin Hypercube and Random Samples for Use with Computer Models , Sandia National Laboratories . NUREG/CR-3624, SAND83-2365
- Iman , R.L. and Helton , J.C. 1988 . An investigation of uncertainty and sensitivity analysis techniques for computer models . Risk Anal. , 8 ( 1 ) : 71
- Saliby , E. 1990 . Descriptive sampling: a better approach to Monte Carlo simulations . J. Oper. Res. Soc. , 41 ( 12 ) : 1133
- Knuth , D.E. 1973 . The Art of Computer Programming. Volume 1. Fundamental Algorithms , Reading, MA : Addison-Wesley Publishing Co .
- Neiderreiter , H. 1992 . Random Number Generation and Quasi-Monte Carlo Methods , Philadelphia : SIAM .
- Halton , J.H. 1960 . On the efficiency of certain quasi-random sequences of points in evaluating multi-dimensional integrals . Numer. Math. , 2 : 84
- Johnson , J.K. , Zolweg , J.A. and Gubbins , K.E. 1993 . The Lennard Jones equation of state revisited . Mol. Phys. , 78 : 591
- Jorgensen , W.L. , Madura , J.D. and Swenson , C.J. 1984 . Optimized intermolecular potential functions for liquid hydrocarbons . J. Am. Chem. Soc. , 106 : 6638
- Jorgensen , W.L. , Chandrasekhar , J. and Madura , J.D. 1983 . Comparison of simple potential functions for simulating liquid water . J. Chem. Phys. , 79 : 926
- Jorgensen , W.L. 1986 . Optimized intermolecular potential functions for liquid alcohols . J. Phys. Chem. , 90 : 1276
- Jorgensen , W.L. , Maxwell , D.S. and Tirado-Rives , J. 1996 . Development and testing of OPLS All-atom force field on conformational energetics and properties of organic liquids . J. Am. Chem. Soc. , 118 : 11225
- Sangster , J. 1997 . Octanol–Water Partition Coefficients: Fundamentals and Physical Chemistry , Chichester : John Wiley & Sons .
- Jorgensen , W.L. , Briggs , J.M. and Contreras , M.L. 1990 . Relative partition coefficients for organic solutes from fluid simulations . J. Phys. Chem. , 94 ( 4 ) : 1683 – 1686 .
- Marsaglia , G. and Zamon , A. 1991 . A new class of random number generators . Annals of Applied Probability , 1 : 462 – 480 .