Journal of Molecular Modeling

Cundari, T.R., Dinescu, A., Zhu, D. andHua, L. (2007) A molecular modeling study on the enantioselectivity of aryl alkyl ketone reductions by a NADPH-dependent carbonyl reductase. Journal of Molecular Modeling, 13 (6-7), 685-690. 

Cocchi, M. and De Benedetti, P.G. (1998) Use of the supermolecule approach to derive molecular similarity descriptors for QSAR analysis. Journal of Molecular Modelling, 4, 113-131. 

Quantitative structure-activity relationships of alphal adrenergic antagonists. Journal of Molecular Modelling, 10, 139-150. 

Randic, M. (1999a). On Characterization of Shape of Molecular Graphs. Journal of Molecular Modeling, in press. 

Subramanian and Kitchen, Journal of Molecular Modeling, 2006 Computational approaches for modeling human intestinal absorption and permeability 121 SR 70%° (ra = 46) PSA... 

R. Wang, L. Liu, L. Lai, and Y. Tang. SCORE A new empirical method for estimating the binding affinity of a protein-ligand complex. Journal of Molecular Modelling, 4 379-394, 1998. 

Garcia-Sosa, A.T., Mancera, R.L., and Dean, P.M. (2003) WaterScore a novel method for distinguishing between bound and displaceable water molecules in the crystal structure of the binding site of protein—ligand complexes. Journal of Molecular Modelling, 9, 172—182. 

Eerrara, P. and Jacoby, E. (2007) Evaluation of the utility of homology models in high throughput docking. Journal of Molecular Modeling, 13, 897-905. 

Garda-Sosa, A.T. and Mancera, R.L. (2006) The effect of a tightly bound water molecule on scaffold diversity in the computer-aided de novo ligand design of CDK2 inhibitors. Journal of Molecular Modeling, 12, 422—431. 

Schulz-Gasch, T. and Stahl, M. (2003) Binding site characteristics in structure-based virtual screening evaluation of current docking tools. Journal of Molecular Modeling, 9, 47-57. 

Bruns, R. Scarminio, I. Barrros Neto, B. (2006) Statistical Design - Chemometrics, Elsevier, ISBN 978-0-444-52181-1, Amsterdan, The Netherlands Cardoso, R Figueiredo, A. Lobato, M. Miranda, R. Almeida, R. Pinheiro, J. (2008). A Study on Antimalarial Artemisinin Derivatives Using MEP Maps and Multivariate QSAR. Journal of Molecular Modeling, Vol. 14, No. 1, (January 2008), pp. 39-48, ISSN 0948-5023 Doweyko, A. (2008). QSAR Dead or Alive Journal of Computer-Aided Molecular Design, Vol. 22, No. 2, (February 2008), pp. 81-89, ISSN 1573-4951... 

It is in this milieu that the ACS task force must make a recommendation as to whether a journal of molecular modeling should be attempted. 

In Volume 4 (1993), the preface dealt with the question of whether the number of extant journals in the field sufficed or were new ones needed Since 1993, we have seen the birth of two electronic online journals, the Journal of Molecular Modeling and, as of 1996, the Electronic Journal of Theoretical Chemistry, Structure Interactions. Also, many of the older computational chemistry journals have been trying to reinvent themselves. In fact, they seem to be converging such that their scopes overlap more and more with one another. We comment further on this later. 

Bazilevskii, M. V. Trosman, Z. T. UspehiKhimiilOOO, 41(3) Forner, W., Badawi, H. M. Theoretical vibrational spectra of cyclohexanecarboxaldehyde. Journal of Molecular Modeling 200, 288-305. 

Journal of Molecular Modeling (electronic. Springer), started in 1995... 

Hennemann, M., Murray, J.S., Politzer, P., Riley, K.E., and Clark, T. (2012) Polarization-induced o-holes and hydrogen bonding. Journal of Molecular Modeling, 18, 2461-2469. 

Sharma, R, Sharma, S., Ghawla, M., Mitra, A. (2009). Modeling the noncovalent interactions at the metabolite binding site in purine riboswitches. Journal of Molecular Modeling, 15,... 

Swart, M., van der Wijst, T, Guerra, C. F., Bickel-haupt, F. M. (2007). tt-tt stacking tackled with density functional theory. Journal of Molecular Modeling, 13,1245-1257. 

Stewart, J. J. P. (2007). Optimization of parameters for semiempirical methods V Modification of NDDO approximations and application to 70 elements. Journal of Molecular Modeling, 13, 1173-1213. 

Slanina, Z., Zhao, X., Deota, R, 8c Osawa, E. (2000). Relative stabilities of C92IPR fullerenes. Journal of Molecular Modeling, 6(2), 312-317. 

Boiteux, C., Kraszewski,., Ramseyer, C., Girardet, C. (2007). Ion conductance vs. pore gating and selectivity in KcsA channel Modeling achievements and perspectives. Journal of Molecular Modeling, 13, 699. 

Kassler, K., Horn, A. H. C., 8c Sticht, H. (2010). Effect of pathogenic mutations on the structure and dynamics of Alzheimer s A beta(42)-amyloid oligomers. Journal of Molecular Modeling,... 

Weingart, O., Schapiro, I., 8c Buss, V. (2006). Bond torsion affects the product distribution in the photoreaction of retinal model chromophores. Journal of Molecular Modeling, 12(5), 713-721. 

Burda, J. V., Shukla, M. K., Leszczynski, J. (2005). Theoretical model of the aqua-copper [Cu(H20)(5)](+) cation interactions with guanine. Journal of Molecular Modeling, 11, 362. 

Markovian chemicals in silico design (MARCH-INSIDE), a promising approach for computer-aided molecular design I discovery of anticancer compounds. Journal of Molecular Modeling, 9, 395. 

Marrero-Ponce, Y., Marrero, R. M., Torrens, E, Martinez, Y., Bernal, M. G., 8c Zaldivar, V. R. (2005). Non-stochastic and stochastic linear indices of the molecular pseudograph s atom-adjacency matrix a novel approach for computational in silico screening and rationaP selection of new lead antibacterial agents. Journal of Molecular Modeling (Online), 1.12(3), 255-271. 

The Journal of Molecular Modeling (Springer-Verlag) is very similar in nature to Chemical Educator in its policies and practices. It is described as the first fully electronic Journal in chemistry - the advanced way of publishing . The Journal of Molecular Modeling further states that it is the first Journal in chemistry to offer network, print based, and CD-ROM editions. The Journal is fully citable with CAS-abstract, ISI citation, and ISSN (0948-5023) . It does not state how a print-based journal is fully electronic. Again, articles are not published when ready (after peer review and corrections), but rather as part of the print mentality of a regular monthly issue. This Journal does already have a few clear benefits. The two main features of value to the reader of this Journal are that structures often come with x,y,z coordinate files so they may be downloaded and manipulated by the reader and there is a much more rapid publication time for an article which means that new information is made available much more quickly to the reader. 

The journal Molecules (Springer-Verlag) has the same editorial policies and procedures as the Journal of Molecular Modeling with regard to manuscript submission and processing and having a hard-copy edition. 

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