Topical Collection 9th European Conference on Computational Chemistry (EuCo-CC9)

ISSN: 1610-2940 (Print) 0948-5023 (Online)

In this topical collection (16 articles)

  1. No Access

    Original Paper

    De novo tertiary structure prediction using RNA123—benchmarking and application to Macugen

    Emma S. E. Eriksson, Lokesh Joshi, Martin Billeter… Article:2389

  2. No Access

    Original Paper

    Computational and experimental studies on the triplet states of various N-substituted 4,5,6,7-tetrachlorophthalimides

    Anne-Marie Kelterer, Asim Mansha, Faiza Jan Iftikhar… Article:2344

  3. No Access

    Original Paper

    Elucidating the structural basis of diphenyl ether derivatives as highly potent enoyl-ACP reductase inhibitors through molecular dynamics simulations and 3D-QSAR study

    Pharit Kamsri, Auradee Punkvang, Patchareenart Saparpakorn… Article:2319

  4. Original Paper

    A unified coarse-grained model of biological macromolecules based on mean-field multipole–multipole interactions

    Adam Liwo, Maciej Baranowski, Cezary Czaplewski, Ewa Gołaś… Article:2306
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  5. No Access

    Original Paper

    NMR and quantum chemical analysis of 3-(2-methly-2-phenylhydrazinyl)cyclohex-2-en-1-one

    Zsófia Dubrovay, Péter G. Szalay Article:2293

  6. No Access

    Original Paper

    Ab initio molecular simulations for proposing novel peptide inhibitors blocking the ligand-binding pocket of urokinase receptor

    Tatsuroh Mizushima, Takuya Sugimoto, Tomoyo Kasumi… Article:2292

  7. No Access

    Original Paper

    Partly saturated polyacene structures: a theoretical study

    Muammar El Khatib, Stefano Evangelisti, Thierry Leininger… Article:2284

  8. No Access

    Original Paper

    Fingerprints in IR OH vibrational spectra of H2O clusters from different H-bond conformations by means of quantum-chemical computations

    Yuan Liu, Lars Ojamäe Article:2281

  9. No Access

    Original Paper

    Computational study of graphene growth on copper by first-principles and kinetic Monte Carlo calculations

    Simone Taioli Article:2260

  10. No Access

    Original Paper

    Modeling bacterial quorum sensing in open and closed environments: potential discrepancies between agar plate and culture flask experiments

    Dóra Bihary, Marietta Tóth, Ádám Kerényi, Vittorio Venturi… Article:2248

  11. No Access

    Original Paper

    An innovative synergistic grid approach to the computational study of protein aggregation mechanisms

    Noelia Faginas-Lago, Margarita Albertí… Article:2226

  12. No Access

    Original Paper

    Microhydration of caesium compounds: Cs, CsOH, CsI and Cs2I2 complexes with one to three H2O molecules of nuclear safety interest

    Mária Sudolská, Laurent Cantrel, Ivan Černušák Article:2218

  13. No Access

    Original Paper

    Long wavelength absorbing carbostyrils as test cases for different TDDFT procedures and solvent models

    Anne-Marie Kelterer, Georg Uray, Walter M. F. Fabian Article:2217

  14. No Access

    Original Paper

    A study of interaction potentials for H 2 adsorption in Single Walled Nano Tubes: a possible way to more realistic predictions

    Marco Lerario, Alexandre L. Magalhães Article:2194

  15. No Access

    Original Paper

    ReaxFF molecular dynamics simulations of CO collisions on an O-preadsorbed silica surface

    Pablo Gamallo, Hèctor Prats, Ramón Sayós Article:2160

  16. No Access

    Original Paper

    Electronic and ionization spectra of 1,1-diamino-2,2-dinitroethylene, FOX-7

    Itamar Borges Jr. Article:2095