Works matching IS 16102940 AND DT 2013 AND VI 19 AND IP 4

Results: 44

First-principles vdW-DF investigation on the interaction between the oxazepam molecule and C fullerene.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1929, doi. 10.1007/s00894-013-1758-3

By:

Ganji, Masoud;
Nashtahosseini, Mahnaz;
Yeganegi, Saeed;
Rezvani, Mahyar

Publication type:

Article

Computational design of glutamate dehydrogenase in Bacillus subtilis natto.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1919, doi. 10.1007/s00894-013-1755-6

By:

Chen, Li-Li;
Wang, Jia-Le;
Hu, Yu;
Qian, Bing-Jun;
Yao, Xiao-Min;
Wang, Jing-Fang;
Zhang, Jian-Hua

Publication type:

Article

Ab initio molecular dynamics simulation on the formation process of He@C synthesized by explosion.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1705, doi. 10.1007/s00894-012-1737-0

By:

Li, Jian-Ying;
Liu, Li-Min;
Jin, Bo;
Liang, Hua;
Yu, Hai-Jun;
Zhang, Hong-Chang;
Chu, Shi-Jin;
Peng, Ru-Fang

Publication type:

Article

Study of deformation and shape recovery of NiTi nanowires under torsion.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1883, doi. 10.1007/s00894-013-1752-9

By:

Wu, Cheng-Da;
Sung, Po-Hsien;
Fang, Te-Hua

Publication type:

Article

Calixarene building block bis(2-hydroxyphenyl)methane (2HDPM) and hydrogen-bonded 2HDPM-HO complex in electronic excited state.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1913, doi. 10.1007/s00894-012-1710-y

By:

Wang, Se;
Hao, Ce;
Gao, Zhanxian;
Chen, Jingwen;
Qiu, Jieshan

Publication type:

Article

Theoretical study of the kinetics of reactions of the monohalogenated methanes with atomic chlorine.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1489, doi. 10.1007/s00894-012-1709-4

By:

Brudnik, Katarzyna;
Twarda, Maria;
Sarzyński, Dariusz;
Jodkowski, Jerzy

Publication type:

Article

Cyano or o-nitrophenyl? Which is the optimal electron-withdrawing group for the acrylic acid acceptor of D-π-A sensitizers in DSSCs? A density functional evaluation.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1597, doi. 10.1007/s00894-012-1719-2

By:

Zhang, Ji;
Kan, Yu-He;
Li, Hai-Bin;
Geng, Yun;
Wu, Yong;
Duan, Yu-Ai;
Su, Zhong-Min

Publication type:

Article

Investigations of dipeptide structures containing pyrrolysine as N-terminal residues: a DFT study in gas and aqueous phase.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1901, doi. 10.1007/s00894-013-1754-7

By:

Das, Gunajyoti

Publication type:

Article

Study of the aggregation mechanism of polyglutamine peptides using replica exchange molecular dynamics simulations.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1627, doi. 10.1007/s00894-012-1712-9

By:

Nakano, Miki;
Ebina, Kuniyoshi;
Tanaka, Shigenori

Publication type:

Article

Structural and energetic insights into sequence-specific interaction in DNA-drug recognition: development of affinity predictor and analysis of binding selectivity.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1573, doi. 10.1007/s00894-012-1722-7

By:

Ning, Jingheng;
Chen, Weiwei;
Li, Jiaojiao;
Peng, Zaixi;
Wang, Jianhui;
Ni, Zhong

Publication type:

Article

Theoretical investigation on ruthenium tetraazaporphyrin as potential nitric oxide carrier in biological systems.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1727, doi. 10.1007/s00894-012-1715-6

By:

Lima, José;
Silva, Valter;
Camargo, Lilian;
Oliveira, Heibbe;
Camargo, Ademir

Publication type:

Article

Comparative modeling of Rab6 proteins: identification of key residues and their interactions with guanine nucleotides.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1891, doi. 10.1007/s00894-012-1746-z

By:

Mulukala Narasimha, Sandeep;
Gunda, Shravan;
Shaik, Mahmood

Publication type:

Article

Silicon-doping in carbon nanotubes: formation energies, electronic structures, and chemical reactivity.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1667, doi. 10.1007/s00894-012-1733-4

By:

Bian, Ruixin;
Zhao, Jingxiang;
Fu, Honggang

Publication type:

Article

Electronic structure and stabilities of Ni-doped germanium nanoclusters: a density functional modeling study.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1473, doi. 10.1007/s00894-012-1690-y

By:

Dhaka, Kapil;
Trivedi, Ravi;
Bandyopadhyay, Debashis

Publication type:

Article

Computational study of energetic nitrogen-rich derivatives of 1,4-bis(1-azo-2,4-dinitrobenzene)-iminotetrazole.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1853, doi. 10.1007/s00894-013-1756-5

By:

Wu, Qiong;
Pan, Yong;
Zhu, Weihua;
Xiao, Heming

Publication type:

Article

Mechanistic investigations of Al(OH) oligomerization mechanisms.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1565, doi. 10.1007/s00894-012-1718-3

By:

Cheng, Xueli;
Ding, Wenchao;
Liu, Yongjun;
Chen, Dairong

Publication type:

Article

Microsolvation and hydration enthalpies of CaCO(HO) ( n = 0-16) and CO(HO) ( n = 0-14): an ab initio study.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1459, doi. 10.1007/s00894-012-1707-6

By:

Rosas-García, Victor;
Carmen Sáenz-Tavera, Isabel;
Rodríguez-Herrera, Verónica;
Garza-Campos, Benjamín

Publication type:

Article

Theoretical investigation on switchable second-order nonlinear optical (NLO) properties of novel cyclopentadienylcobalt linear [4]phenylene complexes.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1779, doi. 10.1007/s00894-012-1681-z

By:

Wang, Wen-Yong;
Du, Xiao-Feng;
Ma, Na-Na;
Sun, Shi-Ling;
Qiu, Yong-Qing

Publication type:

Article

Interactions of selected indole derivatives with phospholipase A: in silico and in vitro analysis.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1811, doi. 10.1007/s00894-012-1741-4

By:

Dileep, Kalarickal;
Remya, Chandran;
Tintu, Ignatius;
Haridas, Madathilkovilakathu;
Sadasivan, Chittalakkottu

Publication type:

Article

DFT studies on the intrinsic conformational properties of non-ionic pyrrolysine in gas phase.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1695, doi. 10.1007/s00894-012-1740-5

By:

Das, Gunajyoti;
Mandal, Shilpi

Publication type:

Article

Dynamic motion of La atom inside the C ( D) cage: a relativistic DFT study.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1591, doi. 10.1007/s00894-012-1703-x

By:

Tian, Dongxu;
Ren, Suzhen;
Hao, Ce

Publication type:

Article

Comparative study on electronic structures and optical properties of indoline and triphenylamine dye sensitizers for solar cells.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1553, doi. 10.1007/s00894-012-1723-6

By:

Zhang, Cai-Rong;
Liu, Li;
Zhe, Jian-Wu;
Jin, Neng-Zhi;
Yuan, Li-Hua;
Chen, Yu-Hong;
Wei, Zhi-Qiang;
Wu, You-Zhi;
Liu, Zi-Jiang;
Chen, Hong-Shan

Publication type:

Article

Theoretical study and rate constant calculations for the reactions of SiHX with CF and CH radicals (X = F, Cl).

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1515, doi. 10.1007/s00894-012-1704-9

By:

Zhang, Hui;
Liu, Ping;
Liu, Jing-Yao;
Li, Ze-Sheng

Publication type:

Article

Study of DNA base-Li doped SiC nanotubes in aqueous solutions: a computer simulation study.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1605, doi. 10.1007/s00894-012-1721-8

By:

Ketabi, Sepideh;
Hashemianzadeh, Seyed;
MoghimiWaskasi, Morteza

Publication type:

Article

First-principles study of ammonium ions and their hydration in montmorillonites.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1875, doi. 10.1007/s00894-012-1748-x

By:

Shi, Jing;
Liu, Houbin;
Meng, Yingfeng;
Lou, Zhaoyang;
Zeng, Qun;
Yang, Mingli

Publication type:

Article

Rational design of the survivin/CDK4 complex by combining protein-protein docking and molecular dynamics simulations.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1507, doi. 10.1007/s00894-012-1705-8

By:

Selent, Jana;
Kaczor, Agnieszka;
Guixà-González, Ramon;
Carrió, Pau;
Pastor, Manuel;
Obiol-Pardo, Cristian

Publication type:

Article

Shape entropy's response to molecular ionization.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1677, doi. 10.1007/s00894-012-1725-4

By:

Pineda-Urbina, K.;
Guerrero, R.;
Reyes, A.;
Gómez-Sandoval, Z.;
Flores-Moreno, R.

Publication type:

Article

Determination of key receptor-ligand interactions of dopaminergic arylpiperazines and the dopamine D2 receptor homology model.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1751, doi. 10.1007/s00894-012-1731-6

By:

Sukalovic, Vladimir;
Soskic, Vukic;
Sencanski, Milan;
Andric, Deana;
Kostic-Rajacic, Sladjana

Publication type:

Article

Spectroscopic investigations and hydrogen bond interactions of 8-aza analogues of xanthine, theophylline and caffeine: a theoretical study.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1835, doi. 10.1007/s00894-012-1742-3

By:

Karthika, Mylsamy;
Kanakaraju, Ramasamy;
Senthilkumar, Lakshmipathi

Publication type:

Article

Quantum chemical study of silanediols as metal binding groups for metalloprotease inhibitors.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1819, doi. 10.1007/s00894-012-1745-0

By:

Ignatyev, Igor;
Montejo, Manuel;
Rodríguez Ortega, Pilar;
González, Juan

Publication type:

Article

Theoretical investigation into optical and electronic properties of 1,8-naphthalimide derivatives.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1685, doi. 10.1007/s00894-012-1734-3

By:

Jin, Ruifa;
Tang, Shanshan

Publication type:

Article

Theoretical studies on the unimolecular decomposition of nitroglycerin.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1617, doi. 10.1007/s00894-012-1724-5

By:

Yan, Qingli;
Zhu, Weihua;
Pang, Aimin;
Chi, Xuhui;
Du, Xijuan;
Xiao, Heming

Publication type:

Article

Computational study and peptide inhibitors design for the CDK9 - cyclin T1 complex.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1711, doi. 10.1007/s00894-012-1735-2

By:

Randjelović, Jelena;
Erić, Slavica;
Savić, Vladimir

Publication type:

Article

Interactions of hydrogen molecules with complexes of lithium cation and aromatic nitrogen-containing heterocyclic anions.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1641, doi. 10.1007/s00894-012-1738-z

By:

Sun, Yingxin;
Sun, Huai

Publication type:

Article

DFT study on the reactions of ClO/BrO with RCl (R = CH, CH, and CH) in gas phase.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1739, doi. 10.1007/s00894-012-1736-1

By:

Junxi, Liang;
Yanbin, Wang;
Qiang, Zhang;
Yu, Li;
Zhiyuan, Geng;
Xiuhong, Wang

Publication type:

Article

Probing the structural, electronic and magnetic properties of multicenter FeS, FeS and FeS clusters.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1527, doi. 10.1007/s00894-012-1714-7

By:

Ding, Li-Ping;
Kuang, Xiao-Yu;
Shao, Peng;
Zhong, Ming-Min

Publication type:

Article

DFT studies of the adsorption and dissociation of HO on the Al cluster: origins of this reactivity and the mechanism for H release.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1789, doi. 10.1007/s00894-012-1730-7

By:

Zhao, Jian-Ying;
Zhao, Feng-Qi;
Gao, Hong-Xu;
Ju, Xue-Hai

Publication type:

Article

Insights into the structural determinants for selective inhibition of nitric oxide synthase isoforms.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1537, doi. 10.1007/s00894-012-1677-8

By:

Oliveira, Bruno;
Moreira, Irina;
Fernandes, Pedro;
Ramos, Maria;
Santos, Isabel;
Correia, João

Publication type:

Article

Theoretical studies on densities, stability and detonation properties of 2D polymeric complexes Cu(DAT)Cl and its new analogues Zn(DAT)Cl.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1583, doi. 10.1007/s00894-012-1728-1

By:

Shu, Yuanjie;
Li, Huarong;
Gao, Shijie;
Xiong, Ying

Publication type:

Article

Zwitterion l-cysteine adsorbed on the Au cluster: enhancement of infrared active normal modes.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1937, doi. 10.1007/s00894-013-1763-6

By:

Tlahuice-Flores, Alfredo

Publication type:

Article

Pharmacophoric features of drugs with guanylurea moiety: an electronic structure analysis.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1865, doi. 10.1007/s00894-012-1743-2

By:

Kasetti, Yoganjaneyulu;
Bharatam, Prasad

Publication type:

Article

Targeted molecular dynamics (TMD) of the full-length KcsA potassium channel: on the role of the cytoplasmic domain in the opening process.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1651, doi. 10.1007/s00894-012-1726-3

By:

Li, Yan;
Barbault, Florent;
Delamar, Michel;
Zhang, Ruisheng;
Hu, Rongjing

Publication type:

Article

Homology model of nonmuscle myosin heavy chain IIA and binding mode analysis with its inhibitor blebbistatin.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1801, doi. 10.1007/s00894-012-1750-3

By:

Lv, Yanni;
Lu, Shuai;
Lu, Tao;
Kou, Junping;
Yu, Boyang

Publication type:

Article

Microsolvation of Mg, Ca: strong influence of formal charges in hydrogen bond networks.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1763, doi. 10.1007/s00894-012-1716-5

By:

Gonzalez, Juan;
Florez, Elizabeth;
Romero, Jonathan;
Reyes, Andrés;
Restrepo, Albeiro

Publication type:

Article