π–π interaction of quinacridone derivatives (Englisch)
- Neue Suche nach: Huang, Zhaowei
- Neue Suche nach: Huang, Zhaowei
- Neue Suche nach: Sun, Hui
- Neue Suche nach: Zhang, Houyu
- Neue Suche nach: Wang, Yue
- Neue Suche nach: Li, Fei
In:
Journal of computational chemistry
;
32
, 10
; 2055-2064
;
2011
-
ISSN:
- Aufsatz (Zeitschrift) / Print
-
Titel:π–π interaction of quinacridone derivatives
-
Beteiligte:
-
Erschienen in:Journal of computational chemistry ; 32, 10 ; 2055-2064
-
Verlag:
- Neue Suche nach: Wiley
-
Erscheinungsort:New York, NY
-
Erscheinungsdatum:2011
-
ISSN:
-
ZDBID:
-
Medientyp:Aufsatz (Zeitschrift)
-
Format:Print
-
Sprache:Englisch
- Neue Suche nach: 770/3155/3600
- Neue Suche nach: 35.05 / 35.05
- Weitere Informationen zu Basisklassifikation
-
Schlagwörter:
-
Klassifikation:
Lokalklassifikation TIB: 770/3155/3600 BKL: 35.05 / 35.05 Mathematische Chemie, chemische Statistik -
Datenquelle:
Inhaltsverzeichnis – Band 32, Ausgabe 10
Zeige alle Jahrgänge und Ausgaben
Die Inhaltsverzeichnisse werden automatisch erzeugt und basieren auf den im Index des TIB-Portals verfügbaren Einzelnachweisen der enthaltenen Beiträge. Die Anzeige der Inhaltsverzeichnisse kann daher unvollständig oder lückenhaft sein.
- 2055
-
π–π interaction of quinacridone derivativesHuang, Zhaowei / Sun, Hui / Zhang, Houyu / Wang, Yue / Li, Fei et al. | 2011
- 2064
-
Electron localization and delocalization indices for solidsBaranov, Alexey I. / Kohout, Miroslav et al. | 2011
- 2077
-
Methylation of zebularine investigated using density functional theory calculationsSelvam, Lalitha / Chen, Fang Fang / Wang, Feng et al. | 2011
- 2084
-
Calculation of free energy landscapes: A histogram reweighted metadynamics approachSmiatek, Jens / Heuer, Andreas et al. | 2011
- 2097
-
Minimum MD simulation length required to achieve reliable results in free energy perturbation calculations: Case study of relative binding free energies of fructose‐1,6‐bisphosphatase inhibitorsRathore, R.S. / Aparoy, P. / Reddanna, P. / Kondapi, A. K. / Rami Reddy, M. et al. | 2011
- 2104
-
Variational transition‐state theory study of the rate constant of the DMS·OH scavenging reaction by O2RamíRez‐Anguita, Juan M. / González‐Lafont, àngels / Lluch, José M. et al. | 2011
- 2119
-
Parameterization of Org27569: An allosteric modulator of the cannabinoid CB1 G protein‐coupled receptorIliff, Hadley A. / Lynch, Diane L. / Kotsikorou, Evangelia / Reggio, Patricia H. et al. | 2011
- 2127
-
Dipole preserving and polarization consistent chargesZhang, Peng / Bao, Peng / Gao, Jiali et al. | 2011
- 2140
-
Empirical prediction of protein pKavalues with residue mutationBurger, Steven K. / Ayers, Paul W. et al. | 2011
- 2149
-
Fast docking using the CHARMM force field with EADock DSSGrosdidier, Aurélien / Zoete, Vincent / Michielin, Olivier et al. | 2011
- 2160
-
Molecular dynamics simulations and free energy calculations on the enzyme 4‐hydroxyphenylpyruvate dioxygenaseDe Beer, Stephanie B. A. / GlÄttli, Alice / Hutzler, Johannes / Vermeulen, Nico P. E. / Oostenbrink, Chris et al. | 2011
- 2170
-
Probing the structural and electronic effects to stabilize nonplanar forms of thioamide derivatives: A computational studyKesharwani, Manoj K. / Ganguly, Bishwajit et al. | 2011
- 2177
-
Role of nonlocal exchange in molecular crystals: The case of two proton‐ordered phases of iceLabat, Frédéric / Pouchan, Claude / Adamo, Carlo / Scuseria, Gustavo E. et al. | 2011
- 2186
-
How to find an optimum cluster size through topological site properties: MoSxmodel clustersSilva, Alexander M. / Borges, Itamar Jr. et al. | 2011
- 2195
-
Toward robust computational electrochemical predicting the environmental fate of organic pollutantsSviatenko, Liudmila / Isayev, Olexandr / Gorb, Leonid / Hill, Frances / Leszczynski, Jerzy et al. | 2011
- 2204
-
Ensemble QSAR: A QSAR method based on conformational ensembles and metric descriptorsPissurlenkar, Raghuvir R. S. / Khedkar, Vijay M. / Iyer, Radhakrishnan P. / Coutinho, Evans C. et al. | 2011
- 2219
-
Comparing and combining implicit ligand sampling with multiple steered molecular dynamics to study ligand migration processes in heme proteinsForti, Flavio / Boechi, Leonardo / Estrin, Dario A. / Marti, Marcelo A. et al. | 2011
- 2232
-
Automated RNA tertiary structure prediction from secondary structure and low‐resolution restraintsSeetin, Matthew G. / Mathews, David H. et al. | 2011
- 2245
-
Efficiency of tabu‐search‐based conformational search algorithmsGrebner, Christoph / Becker, Johannes / Stepanenko, Svetlana / Engels, Bernd et al. | 2011
- 2254
-
Quantum mechanical binding free energy calculation for phosphopeptide inhibitors of the Lck SH2 domainAnisimov, Victor M. / Cavasotto, Claudio N. et al. | 2011
- 2264
-
Acceleration of a QM/MM‐QMC simulation using GPUUejima, Yutaka / Terashima, Tomoharu / Maezono, Ryo et al. | 2011
- 2273
-
Implementation and evaluation of a docking‐rescoring method using molecular footprint comparisonsBalius, Trent E. / Mukherjee, Sudipto / Rizzo, Robert C. et al. | 2011
- 2290
-
Conformational state‐specific free energy differences by one‐step perturbation: Protein secondary structure preferences of the GROMOS 43A1 and 53A6 force fieldsLin, Zhixiong / Van Gunsteren, Wilfred F. / Liu, Haiyan et al. | 2011
- 2298
-
Computational study of energetic nitrogen‐rich derivatives of 1,1′‐ and 5,5′‐bridged ditetrazolesZhu, Weihua / Zhang, Chenchen / Wei, Tao / Xiao, Heming et al. | 2011
- 2313
-
Acceleration of the GAMESS‐UK electronic structure package on graphical processing unitsWilkinson, Karl A. / Sherwood, Paul / Guest, Martyn F. / Naidoo, Kevin J. et al. | 2011
- 2319
-
MDAnalysis: A toolkit for the analysis of molecular dynamics simulationsMichaud‐Agrawal, Naveen / Denning, Elizabeth J. / Woolf, Thomas B. / Beckstein, Oliver et al. | 2011
- 2328
-
PyADF — A scripting framework for multiscale quantum chemistryJacob, Christoph R. / Beyhan, S. Maya / Bulo, Rosa E. / Gomes, André Severo Pereira / Götz, Andreas W. / Kiewisch, Karin / Sikkema, Jetze / Visscher, Lucas et al. | 2011