Journal of Computational Chemistry

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. 

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

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. 

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. 

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. 

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

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

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. 

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. 

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

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

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. 

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... 

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. 

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

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. 

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. 

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. 

Field M J, P A Bash and M Karplus 1990. A Combined Quantum Mechanical and Molecular Mechanical Potential for Molecular Dynamics Simulations. Journal of Computational Chemistry 11 700-733. 

Mitchell M J and J A McCammon 1991. Free Energy Difference Calculations by Thermodynamic Integration Difficulties in Obtaining a Precise Value. Journal of Computational Chemistry 12 271-275. 

Paschual-Ahuir J L, E Silla, J Tomasi and R Bonaccorsi 1987. Electrostatic Interaction of a Solute with a Continuum. Improved Description of the Cavity and of the Surface Cavity Bound Charge Distribution. Journal of Computational Chemistry 8 778-787. 

Schafer H, W F van Gunsterten and A E Mark 1999. Estimating Relative Free Energies from a Sing] Ensemble Hydration Free Energies, Journal of Computational Chemistry 20 1604-1617. 

K and G M Crippen 1986. Atomic Physicochemical Parameters for Three-dimensional Struc-directed Quantitative Structure-Activity Relationships. I. Partition Coefficients as a Measure ydrophobicity. Journal of Computational Chemistry 7 565-577. 

R and M M Hann 2000. The In Silico World of Virtual Libraries. Drug Discovery Today 5 326-336. R and I D Kuntz 1990. Conformational Analysis of Flexible Ligands in Macromolecular eptor Sites. Journal of Computational Chemistry 13 730-748. 

Reviews of individual packages are sometimes published in Journal of Computational Chemistry. 

Jon Baker and Warren J. Hehre Journal of Computational Chemistry 12 (1991) 606-610... 

Chunyang Peng, Philippe Y. Ayala and H. Bernhard Schlegel Journal of Computational Chemistry 17 (1996) 49-56... 

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