Koehler model

Rosenbaum R, Bachmann TM, Gold LS, Huijbregts MAJ, Jolliet O, Juraske R, Koehler A, Larsen HF, MacLeod M, Margni M, McKone TE, Payet J, Schuhmacher M, van de Meent D, Hauschild MZ (2008) USEtox the UNEP-SETAC toxicity model recommended characterisation factors for human toxicity and freshwater ecotoxicity in life cycle impact assessment. Int J Life Cycle Assess 13 532-546... 

The group contribution methodology was extended by Hopfinger and Koehler through combination with molecular modeling [125, 126]. In these papers the main determinants of the glass transition temperature are considered to be the... 

Koehler, K. F., Rao, S. N., and Snyder, J. R (1996) Modeling drug-receptor interactions. In Guidebook on molecular modeling in drug design, Claude Cohen (ed.), Academic Press, New York, pp. 235-336. 

Koehler, B. G L. S. McNeill, A. M. Middlebrook, and M. A. Tolbert, Fourier Transform Infrared Studies of the Interaction of HC1 with Model Polar Stratospheric Cloud Films, J. Geophys. Res., 98, 10563-10571 (1993). 

Koehler, B.G., Middlebrook, AM., and Tolbert, M.A. (1992) Characterisation of model polar stratospheric cloud forts using Fourier transform infrared spectroscopy and temperature programmed desorption, J. Geophys. Res. 97,8065-8074. 

Here, we give a brief review of methods for the analysis of computer experiments, concentrating on statistical approximation of the computer model. Strategies for the design and analysis of computer experiments have been described by many authors, including Currin et al. (1991), Koehler and Owen (1996), Sacks et al. (1989), Santner et al. (2003), and Welch et al. (1992). All these authors take into account the deterministic nature of a code, such as the Wonderland model, and also provide uncertainty measures via a statistical approximation model. 

M. G. Koehler and A. J. Hopfinger. Polymer, 30, 116 (1989). Molecular Modelling of Polymers 5. Inclusion of Intermolecular Energetics in Estimating Glass and Crystal-Melt Transition Temperatures. 

A model for predicting logP values in different solvent systems [Dunn III et al., 1987 Koehler et al., 1988], defined by the equation ... 

Hopfinger, A.J., Compadre, R.L.L., Koehler, M.G., Emery, S. and Seydel, J.K. (1987). An Extended QSAR Analysis of Some 4-Aminodiphenylsulfone Antibacterial Agents Using Molecular Modeling and LFE-Relationships. Quant. Struct.-ActRelat, 6,111-117. 

The Isotropic Surface Area ISA) is the surface of the molecule accessible to nonspecific interactions with the solvent, that is, the surface of the molecule involved in specific hydrogenbonding with water is not considered [Gollantes and Dunn III, 1995 Koehler, Grigoras et al, 1988]. A hydration complex model needs to estimate the isotropic surface area. The Polar Surface Area (PSA) is defined as the part of the surface area of the molecule associated with... 

Tolbert, M.A., B.G. Koehler, and A.M. Middlebrook, Spectroscopic studies of model polar stratospheric cloud films. Spectrochimica Acta I8A, 1303, 1992. 

In 1988, a new semiautomated method, APOLLO, was developed by Koehler and Snyder, then at Searle in Chicago [12], Like the MNMM method, it relied upon the user to select the features for the pharmacophore. APOLLO s main significance was that it served as a progenitor of a new line of thought the pseudoreceptor modeling methods Yak and Prgen, developed by Snyder, Koehler, and Vedani. 

Snyder JP, Rao SN, Koehler KF, Vedani A, Pellicciari R. APOLLO pharmacophores and the pseudoreceptor concept. In Wermuth C-G, ed. Trends QSAR Molecular Modelling. Leiden ESCOM (APOLLO was first described at a 1988 ACS meeting by K. Koehler). 

Koehler P.E., Mason M.E. and Newell J.A. (1969) Formation of pyrazine compounds in sugar-amino acid model systems. J. Agric. Food Chem. 17, 393-6. 

Zhang W, Koehler KF, Zhang P, et al. Development of a comprehensive pharmacophore model for the benzodiazepine receptor. Drug Des Discov 1995 12 193-248. 

The effect of roasting on pyrazine formation was demonstrated by Koehler and Odell ( ) who used variations of a model system to demonstratethis effect. 

Fig. 3.75. The magnon spectrum of ferromagnetic Gd along the c-axis. The circles are the data of Koehler et al. (1970), and the solid line is the result of a model calculation by Liu et al. (1971).

Kiva, V. N., Timofeev, V. S., Vizhesinghe, A. D. M. C., Chyue Vu Tam (1983). The Separation of Binary Azeotropic Mixtures with a Low-Boiling Entrainer. In The Theses of 5th Distillation Conference in USSR. Severodonezk (Rus.). Knapp, J. R, Doherty, M. F. (1994). Minimum Entrainer Flows for Extractive Distillation A Bifurcation Theoretic Approach. AlChE J., 40,243-68. Koehler, J., Aguirre, R, Blass, E. (1991). Minimum Reflux Calculations for Nonideal Mixtures Using the Reversible Distillation Model. Chem. Eng. Set, 46,3007-21. 

Koehler, J., Aguirre, R, Blass, E. (1991). Minimum Reflux Calculations for Nonideal Mixtures Using the Reversible Distillation Model. Chem. Eng. Set, 46,3007-21. 

L. L. Vines, S. E. Kays, P. E. Koehler. A near-infrared reflectance model for the rapid prediction of total fat in cereal foods, J Agric Food Chem 53 1550-1555, 2005. 

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