Works matching IS 16102940 AND DT 2012 AND VI 18 AND IP 11

Results: 16

A comparative proteomic approach to analyse structure, function and evolution of rice chitinases: a step towards increasing plant fungal resistance.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 11, p. 4761, doi. 10.1007/s00894-012-1470-8

By:

Sarma, Kishore;
Dehury, Budheswar;
Sahu, Jagajjit;
Sarmah, Ranjan;
Sahoo, Smita;
Sahu, Mousumi;
Sen, Priyabrata;
Modi, Mahendra;
Barooah, Madhumita

Publication type:

Article

Binding effects of Mn and Zn ions on the vibrational properties of guanine-cytosine base pairs in the Watson-Crick and Hoogsteen configurations.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 11, p. 4781, doi. 10.1007/s00894-012-1480-6

By:

Morari, Cristian;
Bogdan, Diana;
Muntean, Cristina

Publication type:

Article

Theoretical study on the mechanism of cycloaddition reaction between silylene silylene(HSi=Si:) and acetaldehyde.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 11, p. 4787, doi. 10.1007/s00894-012-1485-1

By:

Lu, Xiuhui;
Shi, Leyi;
Ji, Hua

Publication type:

Article

Validation of computational approach to study monomer selectivity toward the template Gallic acid for rational molecularly imprinted polymer design.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 11, p. 4797, doi. 10.1007/s00894-012-1481-5

By:

Pardeshi, Sushma;
Patrikar, Rajendra;
Dhodapkar, Rita;
Kumar, Anupama

Publication type:

Article

Thermal conductivity of silicon and carbon hybrid monolayers: a molecular dynamics study.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 11, p. 4811, doi. 10.1007/s00894-012-1482-4

By:

Wang, Lin;
Sun, Huai

Publication type:

Article

Quantum chemical study in the direction to design efficient donor-bridge-acceptor triphenylamine sensitizers with improved electron injection.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 11, p. 4893, doi. 10.1007/s00894-012-1488-y

By:

Irfan, Ahmad;
Al-Sehemi, Abdullah

Publication type:

Article

Charge transfer in TATB and HMX under extreme conditions.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 11, p. 4831, doi. 10.1007/s00894-012-1484-2

By:

Zhang, Chaoyang;
Ma, Yu;
Jiang, Daojian

Publication type:

Article

Application of docking-based comparative intermolecular contacts analysis to validate Hsp90α docking studies and subsequent in silico screening for inhibitors.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 11, p. 4843, doi. 10.1007/s00894-012-1479-z

By:

Al-Sha'er, Mahmoud;
Taha, Mutasem

Publication type:

Article

Structural insights into interacting mechanism of ID1 protein with an antagonist ID1/3-PA7 and agonist ETS-1 in treatment of ovarian cancer: molecular docking and dynamics studies.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 11, p. 4865, doi. 10.1007/s00894-012-1489-x

By:

Muthu, Kannan;
Panneerselvam, Manivel;
Jayaraman, Muthukumaran;
Topno, Nishith;
Das, Arindam;
Ramadas, Krishna

Publication type:

Article

Computational study of Au_4 cluster on a carbon nanotube with and without defects using QM/MM methodology.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 11, p. 4885, doi. 10.1007/s00894-012-1490-4

By:

Barraza-Jimenez, Diana;
Galvan, D.;
Posada-Amarillas, Alvaro;
Flores-Hidalgo, Manuel;
Glossman-Mitnik, Daniel;
Jose-Yacaman, Miguel

Publication type:

Article

Computational investigation of the adsorption of carbon dioxide onto zirconium oxide clusters.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 11, p. 4819, doi. 10.1007/s00894-012-1486-0

By:

Boulet, Pascal;
Knöfel, Christina;
Kuchta, Bogdan;
Hornebecq, Virginie;
Llewellyn, Philip

Publication type:

Article

Effect of dehydrogenation/hydrogenation on the linear and nonlinear optical properties of Li@porphyrins.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 11, p. 4901, doi. 10.1007/s00894-012-1478-0

By:

Wu, Heng-Qing;
Sun, Shi-Ling;
Zhong, Rong-Lin;
Xu, Hong-Liang;
Su, Zhong-Min

Publication type:

Article

Dehydration of a polyether type extraction agent and of the corresponding K complex: insights into liquid-liquid extraction mechanisms by quantum chemical methods.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 11, p. 4909, doi. 10.1007/s00894-012-1491-3

By:

Valente, Mário;
Sousa, Sérgio;
Magalhães, Alexandre;
Freire, Cristina

Publication type:

Article

Correlation between biological activity and binding energy in systems of integrin with cyclic RGD-containing binders: a QM/MM molecular dynamics study.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 11, p. 4917, doi. 10.1007/s00894-012-1487-z

By:

Xiang, Mingli;
Lin, Yuchun;
He, Gu;
Chen, Lijuan;
Yang, Mingli;
Yang, Shengyong;
Mo, Yirong

Publication type:

Article

The structural, electronic, and optical properties of ladder-type polyheterofluorenes: a theoretical study.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 11, p. 4929, doi. 10.1007/s00894-012-1483-3

By:

Zheng, Chao;
Tao, Ye;
Cao, Jin-Zhu;
Chen, Run-Feng;
Zhao, Ping;
Wu, Xiao-Jun;
Huang, Wei

Publication type:

Article

Conformational dynamics of threonine 195 and the S1 subsite in functional trypsin variants.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 11, p. 4941, doi. 10.1007/s00894-012-1541-x

By:

Gokey, Trevor;
Baird, Teaster;
Guliaev, Anton

Publication type:

Article