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Journal of Computational

Cohen, G. and F.A. DiBianca, The use of contrast-detail-dose evaluation of image quality in a computed tomographic scanner. Journal of Computer Assisted Tomography, 1979. 3(2) p. 189-195. [Pg.215]

Figure 4.50 from Molecular Parameters for Organosilicon Compounds Calculated from Ab Initio Computations, Grigoras S and T H Lame, Journal of Computational Chemistry 9 25-39, 1988. Reprinted by permission of John Wiley Sons, Inc. [Pg.19]

Schaeffer H F III (Editor) 1977. Applications of Electronic Structure Theory. New York, Plenum Press. Schaeffer H F III (Editor) 1977. Methods of Electronic Structure Theory. New York, Plenum Press. Stei. art J J P 1990. MOP AC A Semi-Empirical Molecular Orbital Program. Journal of Computer-Aided Molecular Design 4 1-45. [Pg.125]

Stewart J J P 1989a. Optimisation of Parameters for Semi-empirical Methods 1. Method. Journal of Computational Chemistry 10 209-220. [Pg.127]

Wiberg K B and P R Rablen 1993. Comparison of Atomic Charges Derived via Different Procedures. Journal of Computational Chemfsfry 14 1504-1518. [Pg.127]

Cox S R and D E Williams 1981. Representation of the Molecular Electrostatic Potential by a New Atomic Charge Model. Journal of Computational Chemistry 2 304-323. [Pg.267]

Dinur U and A T Hagler 1995. Geometry-Dependent Atomic Charges Methodology and Application to Alkcmes, Aldehydes, Ketones and Amides. Journal of Computational Chemistry 16 154-170. [Pg.267]

Ferenczy G G, C A Reynolds and W G Richards 1990. Semi-Empirical AMI Electrostatic Potentials and AMI Electrostatic Potential Derived Charges - A Comparison with Ah Initio Values. Journal of Computational Chemistry 11 159-169. [Pg.267]

Ferguson D M 1995. Parameterisation and Evaluation of a Flexible Water Model. Journal of Computational Chemistry 16 501-511. [Pg.267]

Halgren T A 1996a. Merck Molecular Force Field I. Basis, Form, Scope, Parameterisation and Performance of MMFF94. Journal of Computational Chemistry 17 490-519. [Pg.267]

Halgren T A 1996b. Merck Molecular Force Field II MMEF94 van der Waals and Electrostatic Parameters for Intermolecular Interactions. Journal of Computational Chemistry 17 520-552. [Pg.267]

Price S L, R J Harrison and M F Guest 1989. An Ab Initio Distributed Multipole Study of the Electrostatic Potential Around an Undecapeptide Cyclosporin Derivative and a Comparison with Point Charge Electrostatic Models. Journal of Computational Chemistry 10 552-567. [Pg.269]

Singh U C and P A Kollman 1984. An Approach to Computing Electrostatic Charges for Molecules, Journal of Computational Chemistry 5 129-145. [Pg.269]

J G 1994. Extended Electron Distributions Applied to the Molecular Mechanics of Some termolecular Interactions. Journal of Computer-Aided Molecular Design 8 653-668. el A and M Karplus 1972. Calculation of Ground and Excited State Potential Surfaces of anjugated Molecules. 1. Formulation and Parameterisation. Journal of the American Chemical Society 1 5612-5622. [Pg.270]

Baker J 1986. An Algorithm for the Location of Transition States. Journal of Computational Chemistry 7 385-395. [Pg.315]

C, P Y Ayala, H B Schlegel and M J Erisch 1996. Using Redundant Internal Coordinates to Optimise Equilibrium Geometries and Transition States, journal of Computational Chemistry 17 49-56. [Pg.316]

Greengard L and V 1 Roklin 1987. A Fast Algorithm for Particle Simulations. Journal of Computational Physics 73 325-348. [Pg.365]

Dauber-Osguthorpe P and D J Osguthorpe 1993. Partitioning the Motion in Molecular Dynamii Simulations into Characteristic Modes of Motion. Journal of Computational Chemistry 14 1259-127... [Pg.423]

Leach A R and T E Klein 1995. A Molecular Dynamics Study of the Inhibitors of Dihydrofola Reductase by a Phenyl Triazine. Journal of Computational Chemistry 16 1378-1393. [Pg.423]

Guarnieri F and W C Still 1994. A Rapidly Convergent Simulation Method Mixed Monte Carlt Stochastic Dynamics. Journal of Computational Chemistry 15 1302-1310. [Pg.471]

I J, J C Cole, J P M Lommerse, R S Rowland, R Taylor and M L Verdonk 1997. Isostar A Libraij )f Information about Nonbonded Interactions. Journal of Computer-Aided Molecular Design 11 525-531. g G, W C Guida and W C Still 1989. An Internal Coordinate Monte Carlo Method for Searching lonformational Space. Journal of the American Chemical Scociety 111 4379-4386. leld C and A J Collins 1980. Introduction to Multivariate Analysis. London, Chapman Hall, ig C-W, R M Cooke, A E I Proudfoot and T N C Wells 1995. The Three-dimensional Structure of 1 ANTES. Biochemistry 34 9307-9314. [Pg.522]

Gibson K D and H A Scheraga 1987. Revised Algorithms for the Build-up Procedure for Predicting lAotein Conformations by Energy Minimization, journal of Computational Chemistry 8 826-834. [Pg.523]

Judson R S, W P Jaeger, A M Treasurywala and M L Peterson 1993. Conformational Searching Methods for Small Molecules. 2. Genetic Algorithm Approach. Journal of Computational Chemistry 14 1407-1414. [Pg.523]

Karfunkel H R and R J Gdanitz 1992. Ah initio Prediction of Possible Crystal Structures for General Organic Molecules. Journal of Computational Chemistry 13 1171-1183. [Pg.523]

Method and a Genetic Algorithm for Conformational Searching. Journal of Computational... [Pg.524]


See other pages where Journal of Computational is mentioned: [Pg.18]    [Pg.18]    [Pg.20]    [Pg.180]    [Pg.182]    [Pg.255]    [Pg.266]    [Pg.266]    [Pg.266]    [Pg.268]    [Pg.268]    [Pg.269]    [Pg.270]    [Pg.316]    [Pg.422]    [Pg.422]    [Pg.424]    [Pg.470]    [Pg.472]    [Pg.516]    [Pg.524]    [Pg.524]    [Pg.524]    [Pg.524]    [Pg.524]   


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