Z-Isomers of (4α→6″, 2α→O→1″)-phenylflavan substituted with R′=R=OH. Conformational properties, electronic structure and aqueous solvent effects (English)
- New search for: Bentz, Erika N
- New search for: Bentz, Erika N
- New search for: Pomilio, Alicia B
- New search for: Lobayan, Rosana M
In:
Journal of molecular modeling
;
22
, 8
; 1-15
;
2016
-
ISSN:
- Article (Journal) / Print
-
Title:Z-Isomers of (4α→6″, 2α→O→1″)-phenylflavan substituted with R′=R=OH. Conformational properties, electronic structure and aqueous solvent effects
-
Contributors:
-
Published in:Journal of molecular modeling ; 22, 8 ; 1-15
-
Publisher:
- New search for: Springer
-
Place of publication:Berlin
-
Publication date:2016
-
ISSN:
-
ZDBID:
-
DOI:
-
Type of media:Article (Journal)
-
Type of material:Print
-
Language:English
- New search for: 35.06 / 35.06
- Further information on Basic classification
-
Keywords:
-
Classification:
-
Source:
Table of contents – Volume 22, Issue 8
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 1
-
Homology modeling, substrate docking, and molecular simulation studies of mycobacteriophage Che12 lysin ASaadhali, Shainaba A / Hassan, Sameer / Hanna, Luke Elizabeth / Ranganathan, Uma Devi / Kumar, Vanaja et al. | 2016
- 1
-
A theoretical investigation of the interactions between hydroxyl-functionalized ionic liquid and water/methanol/dimethyl sulfoxideZhao, Shuang / Tian, XinZhe / Ren, YunLai / Wang, JianJi / Liu, JunNa / Ren, YunLi et al. | 2016
- 1
-
The role of OH…O and CH…O hydrogen bonds and H…H interactions in ethanol/methanol–water heterohexamersMejía, Sol M. / Espinal, Juan F. / Mills, Matthew J. L. / Mondragón, Fanor et al. | 2016
- 1
-
Effects of ligand binding on the mechanical stability of protein GB1 studied by steered molecular dynamics simulationSu, Ji-Guo / Zhao, Shu-Xin / Wang, Xiao-Feng / Li, Chun-Hua / Li, Jing-Yuan et al. | 2016
- 1
-
A relativistic DFT probe of polypyrrolic macrocyclic diuranium(III) complexes with terminal solvents and iodinesSu, Dong-Mei / Zheng, Xiu-Jun / Guo, Yuan-Ru / Pan, Qing-Jiang et al. | 2016
- 1
-
Efficient modulation of optical and electrical properties of X-shaped thermally activated delayed fluorescence emitters by substitutionFan, Jianzhong / Wang, Xin / Lin, Lili / Wang, Chuankui et al. | 2016
- 1
-
A probabilistic approach for estimating water permeability in pressure-driven membranesBoateng, Linkel K. / Madarshahian, Ramin / Yoon, Yeomin / Caicedo, Juan M. / Flora, Joseph R. V. et al. | 2016
- 1
-
TD-DFT calculations and thermal effects on conformers of calmagite in protic solvents varying the degree of protonationCisneros-García, Z. N. / Mara non-Ruiz, V. F. / Rodríguez-Zavala, J. G. et al. | 2016
- 1
-
Modulating the strength of tetrel bonding through beryllium bondingLiu, Mingxiu / Yang, Li / Li, Qingzhong / Li, Wenzuo / Cheng, Jianbo / Xiao, Bo / Yu, Xuefang et al. | 2016
- 1
-
Influence of the chelator structures on the stability of Re and Tc tricarbonyl complexes with iminodiacetic acid tridentate ligands: a computational studyHernández-Valdés, Daniel / Rodríguez-Riera, Zalua / Díaz-García, Alicia / Benoist, Eric / Jáuregui-Haza, Ulises et al. | 2016
- 1
-
Investigating the mechanism of the selective hydrogenation reaction of cinnamaldehyde catalyzed by Ptn clustersLi, Laicai / Wang, Wei / Wang, Xiaolan / Zhang, Lin et al. | 2016
- 1
-
The charge mobilities in fused ring Oligothiophenes and their derivatives: influence of molecular structuresLiu, Yujuan / Liu, Xiaoyan / Huang, Jindou / Liu, Jianyong / Xie, Shijie / Zheng, Yujun et al. | 2016
- 1
-
Structural determination of complex natural products by quantum mechanical calculations of 13C NMR chemical shifts: development of a parameterized protocol for terpenesAlbuquerque, Ana Carolina Ferreira / Ribeiro, Daniel Joras / Amorim, Mauro Barbosa et al. | 2016
- 1
-
Dimerization of quercetin, Diels-Alder vs. radical-coupling approach: a joint thermodynamics, kinetics, and topological studyFourré, Isabelle / Di Meo, Florent / Podloucká, Pavlína / Otyepka, Michal / Trouillas, Patrick et al. | 2016
- 1
-
Computational investigation on MB n (M = Li-Cs, Be-Ba, Sc-La and Ti; n = 28 and 38)Xu, Qianhui / Liu, Chang / Yang, Le / Jin, Peng / Tang, Chengchun / Chen, Zhongfang et al. | 2016
- 1
-
Effects of the adsorption of alkali metal oxides on the electronic, optical, and thermodynamic properties of the Mg12O12nanocage: a density functional theory studyMohammadi Hesari, Asghar / Shamlouei, Hamid Reza / Raoof Toosi, Ali et al. | 2016
- 1
-
Z-Isomers of (4α→6″, 2α→O→1″)-phenylflavan substituted with R′=R=OH. Conformational properties, electronic structure and aqueous solvent effectsBentz, Erika N. / Pomilio, Alicia B. / Lobayan, Rosana M. et al. | 2016
- 1
-
Examination of the quality of various force fields and solvation models for the equilibrium simulations of GA88 and GB88Zeng, Juan / Li, Yongxiu / Zhang, John Z.H. / Mei, Ye et al. | 2016
- 1
-
Reexamination of structures, stabilities, and electronic properties of holmium-doped silicon clusters HoSi n (n = 12–20)Hou, Liyuan / Yang, Jucai / Liu, Yuming et al. | 2016
- 1
-
The inner-induced effects of YCN in C76 on the structures and nonlinear optical propertiesGao, Feng-Wei / Xu, Hong-Liang / Su, Zhong-Min et al. | 2016
- 1
-
Erratum to: Microsolvation and hydration enthalpies of CaC2O4(H2O) n (n = 0-16) and C2O4 2-(H2O) n (n = 0-14): an ab initio studyRosas-García, Victor M. / Sáenz-Tavera, Isabel / Rodríguez-Herrera, Verónica Janeth / Garza-Campos, Benjamín Raymundo et al. | 2016
- 1
-
Sodium-ion electrolytes based on ionic liquids: a role of cation-anion hydrogen bondingChaban, Vitaly V. / Andreeva, Nadezhda A. et al. | 2016
- 1
-
Van der Waals molecular interactions in the organic functionalization of graphane, silicane, and germanane with alkene and alkyne molecules: a DFT-D2 studyRubio-Pereda, Pamela / Takeuchi, Noboru et al. | 2016
- 1
-
Pharmacophore development and screening for discovery of potential inhibitors of ADAMTS-4 for osteoarthritis therapyVerma, Priyanka / Dalal, Krishna / Chopra, Madhu et al. | 2016
- 1
-
Investigating the substrate binding mechanism of sulfotransferase 2A1 based on substrate tunnel analysis: a molecular dynamics simulation studyZhao, Li / Zhang, Pupu / Long, Shiyang / Wang, Linlin / Jin, Hanyong / Han, Weiwei / Tian, Pu et al. | 2016