Journal of the American

Typical bibliographic databases are the CA File of Chemical Abstracts Service CAS) or Medline of the US National Library of Medicine. Most electronic journals provide articles as full-text files, e.g., the Journal of the American Chemical Society ( ACS). 

Figure 4.49 reprinted with permission from Pranata J and W L Jorgensen. Computational Studies on FK506 Conformational Search and Molecular Dynamics Simulations in Water. The Journal of the American Chemical Society 113 9483-9493. 1991 American Chemical Society. 

Figure 5.23 reprinted with permission from Doubleday C, J Mclver, M Page and T Zielinski. Temperature Dependence of the Trcmsition-State Structure for the Disproportionation of 1 lydrogen Atom with Ethyl Radical. The Journal of the American Chemical Society 107 5800-5801. c,1985 American Chemical Society. 

Figure 7.13 reprinted with permission from Jorgensen W L, R C Binning Jr and B Bigot. Structures md Properties of Organic Liquids u-Butane and 1,2-Dichloroethane and Their Conformational Equilibria. The Journal of the American Chemical Society 103 4393-4399. 1981 American Chemical Society. 

Journal of the American Chemical Society 112 114-118. iiai ii rach S M 1994. Population Analysis and Electron Densities from Quantum Mechanics. In Lipkowitz K B and D B Boyd (Editors). Reviews in Computational Chemistry Volume 5. New York, VCl 1 Publishers, pp 171-227. 

Bingiiam R C, M J S Dewar and D H Lo 1975a. Ground States of Molecules. XXV. MINDO/3. An improved Version of the MINDO Semi-empirical SCFMO Method. Journal of the American Chemical Society 97 1285-1293. 

Calculations for Hydrocarbons. Journal of the American Chemical Society 97 1294-1301. 

VViberg K B and M A Murcko 1988. Rotational Barriers. 2. Energies of Alkane Rotamers. An Examination of Gauche Interactions. Journal of the American Chemical Society 110 8029-8038. 

F, St-Amant A, I Papai and D R Salahub 1992. Gaussian Density Functional Calculations on Hydrogen-Bonded Systems, journal of the American Chemical Society 114 4391-4400. ter J C1974. Quantum Theory of Molecules and Solids Volume 4 The Self-Consistent Field for Molecules and Solids. New York, McGraw-Hill. 

Corey E J and J C Bailar ]t 1959. The Stereochemistry of Complex Inorganic Compounds. XXII. Stereospecific Effects in Complex Ions. Journal of the American Chemical Society 81 2620-2629. 

Cornell W D, P Cieplak, CI Bayly, I R Gould, K M Merz Jr, D M Ferguson, D C Spellmeyer, T Fox, J W Caldwell and P A Kollman 1995. A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids and Organic Molecules. Journal of the American Chemical Society 117 5179-5197. 

Dang L X, J E Rice, J Caldwell and P A Kollman 1991. Ion Solvation in Polarisable Water Molecular Dynamics Simulations. Journal of the American Chemical Society 113 2481-2486. 

I lagler A T, E Huler and S Lifson 1977. Energy Functions for Peptides and Proteins. I. Derivation of a Consistent Force Field Including the Hydrogen Bond from Amide Crystals. Journal of the American Chemical Society 96 5319-5327. 

Halgren T A 1992. Representation of van der Waals (vdW) Interactions in Molecular Mechanics Force Fields Potential Form, Combination Rules, and vdW Parameters. Journal of the American Chemical Society 114 7827-7843. 

T and N L Allinger 1989. Molecular Mechanics. The MM3 Force Field for Hydrocarbons. 2. Vibra-ional Frequencies and Thermodynamics. Journal of the American Chemical Society 111 8566-8582. on F 1930. Zur Theori und Systematik der Molekularkrafte. Zeitschrift fur Physik 63 245-279. 

Reynolds C A, J W Essex and W G Richards 1992. Atomic Charges for Variable Molecular Conformations. Journal of the American Chemical Society lli 9075-9079. 

Rick S W and B J Berne 1996. Dynamical Fluctuating Charge Force Fields The Aqueous Solvation of Amides, Journal of the American Chemical Society 118 672-679. 

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. 

Fig. 5.21 The energy profile for the gas-phase Cl + MeCl reaction. (Adapted in part from Chandrasekhar J, S F Smith and PV L Jorgensen 1985. Theoretical Examination of the S 2 Reaction Involving Chloride Ion and Methyl Chloride in the Gas Phase and Aqueous Solution. Journal of the American Chemical Society 107 154-163.)...

Possible conformations of the calix[4]arene systems. (Figure adapted from Fischer S, P D J Groothenuis, roenen, PV P van Hoorn, F C j M van Geggel, D N Reinhoudt and M Karplus 1995. Pathways for mational Interconversion of Calix[4]arenes. Journal of the American Chemical Society 117 1611-1620.)... 

Cheatham T E III, J L Miller, T Fox, T A Darden and P A Kollman 1995. Molecular Dynamics Simulations on Solvated Biomolecular Systems The Particle Mesh Ewald Method Leads to Stable Trajectories of DNA, RNA and Proteins. Journal of the American Chemical Society 117 4193-4194. 

Dauber-Osguthorpe P and D J Osguthorpe 1990. Analysis of Intramolecular Motions by Filterin Molecular Dynamics Trajectories. Journal of the American Chemical Society 112 7921-7935. 

Senderowltz H, F Guarnieri and W C Still 1995. A Smart Monte Carlo Technique for Free Enerj Simulations of Multicanonical Molecules. Direct Calculations of the Conformational Populatioi of Organic Molecules. Journal of the American Chemical Society 117 8211-8219. 

Swaminathan S, G Ravishanker and D L Beveridge 1991. Molecular Dynamics of B-DNA Indudh Water and Counterions - A 140-ps Trajectory for d(CGCGAATTCGCG) Based on the Grom Force Field. Journal of the American Chemical Society 113 5027-5040. 

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. 

Ferguson D M and D J Raber 1989. A New Approach to Probing Conformational Space with Molecular Mechanics Random Incremental Pulse Search, journal of the American Chemical Society 111 4371-4378. 

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