Application of the monte carlo method to prediction of dispersibility of graphene invarious solvents

International Journal of Environmental Research

Volumn 9, Issue 4, 2015, Pages 1211-1216

  Toropova, A P ^a   Toropov, A A ^a   Veselinovic, J B ^b   Veselinovic A M ^b   Benfenati, E ^a   Leszczynska, D ^c   Leszczynski, J ^d  

^a MARIO NEGRI INSTITUTE FOR PHARMACOLOGICAL RESEARCH   (Italy)

^b UNIVERSITY OF NI   (Serbia)

^c Jackson State University   (United States)

^d JACKSON STATE UNIVERSITY   (United States)

Author keywords

CORAL software; Dispersibility; Graphene; Monte carlo method; QSPR

Indexed keywords

DISPERSION; MONTE CARLO ANALYSIS; SOFTWARE; SOLVENT;

EID: 84947219554     PISSN: 17356865     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (14)

1. Afantitis, A., Melagraki, G., Koutentis, P.A., Sarimveis, H. and Kollias, G. (2011). Ligand - based virtual screening procedure for the prediction and the identification of novel bamyloid aggregation inhibitors using Kohonen maps and Counterpropagation Artificial Neural Networks. European Journal of Medicinal Chemistry, 46(2), 497-508
2. Furtula, B. and Gutman, I. (2011). Relation between second and third geometric-arithmetic indices of trees. Journal of Chemometrics, 25(2), 87-91
3. Furtula, B., Gutman, I. and Dehmer, M. (2013). On structure- sensitivity of degree-based topological indices. Applied Mathematics and Computation, 219, 8973-8978
4. García, J., Duchowicz, P.R., Rozas, M.F., Caram, J.A., Mirífico, M.V., Fernández, F.M. and Castro, E.A. (2011). A comparative QSAR on 1,2,5-thiadiazolidin-3-one 1,1-dioxide compounds as selective inhibitors of human serine proteinases. Journal ofMolecular Graphics and Modelling, 31,10-19
5. Garro Martinez, J.C., Duchowicz, P.R., Estrada, M.R., Zamarbide, G.N. and Castro, E.A. (2011). QSAR Study and Molecular Design of Open-Chain Enaminones as Anticonvulsant Agents. International Journal of Molecular Sciences, 12(12), 9354-9368
6. Hernandez, Y., Lotya, M., Rickard, D., Bergin, D.S. and Jonathan N., Coleman, J. N. (2010). Measurement of multicomponent solubility parameters for graphene facilitates solvent discovery. Langmuir, 26(5), 3208-3213
7. Nesmerak, K., Toropov, A.A., Toropova, A.P., Kohoutova, P. and Waisser, K. (2013). SMILES-based quantitative structure- property relationships for half-wave potential of Nbenzylsalicylthioamides. European Journal of Medicinal Chemistry, 67, 111-114
8. Organization for Economic Co-operation and Development (OECD)(2007). Guidance Document on The Validation of (Quantitative) Structure-Activity Relationship [(Q)SAR] Models, No. 69. http://www.oecd.org/dataoecd/55/35/ 38130292.pdf
9. Roy, K. and Paul, S. (2009). Exploring 2D and 3D QSARs of 2, 4-diphenyl-1, 3-oxazolines for ovicidal activity against Tetranychus urticae. QSAR & Combinatorial Science, 28(4), 406-425
10. Toropov, A.A. and Toropova, A.P. (2003). QSPR modeling of alkanes properties based on graph of atomic orbitals. Journal of Molecular Structure: THEOCHEM, 637(1), 1-10
11. Toropov, A.A., Toropova, A.P., Benfenati, E., Gini, G., Leszczynska, D. and Leszczynski, J. (2011). SMILES-based QSAR approaches for carcinogenicity and anticancer activity: Comparison of correlation weights for identical SMILES attributes. Anti-Cancer Agents in Medicinal Chemistry, 11(10), 974-982
12. Toropova, A.P., Toropov, A.A., Benfenati, E., Gini, G., Leszczynska, D. and Leszczynski, J. (2011). CORAL: Quantitative Structure-Activity Relationship Models for Estimating Toxicity of Organic Compounds in Rats. Journal of Computational Chemistry, 32(12), 2727-2733
13. Toropova, A.P., Toropov, A.A., Martyanov, S.E., Benfenati, E., Gini, G., Leszczynska, D. and Leszczynski, J. (2012). CORAL: QSAR modeling of toxicity of organic chemicals towardsDaphniamagna. Chemometrics and Intelligent Laboratory Systems, 110, 177-181
14. Yousefinejad, S. and Hemmateenejad, B. (2014). A chemometrics approach to predict the dispersibility of graphene in various liquid phases using theoretical descriptors and solvent empirical parameters. Colloids and Surfaces A Physicochemical and Engineering Aspects, 441, 766-775.