Works matching IS 16102940 AND DT 2011 AND VI 17 AND IP 3

Results: 20

Near-field enhancement of infrared intensities for f-f transitions in Er ions close to the surface of silicon nanoparticles.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 3, p. 423, doi. 10.1007/s00894-010-0708-6

By:

Borowska, Lesya;
Fritzsche, Stephan;
Kik, Pieter G.;
Masunov, Artëm E.

Publication type:

Article

Insights into subtype selectivity of opioid agonists by ligand-based and structure-based methods.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 3, p. 477, doi. 10.1007/s00894-010-0745-1

By:

Jianxin Cheng;
Guixia Liu;
Jing Zhang;
Zhejun Xu;
Yun Tang

Publication type:

Article

Metals in proteins: cluster analysis studies.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 3, p. 429, doi. 10.1007/s00894-010-0733-5

By:

Tamames, Juan A. C.;
Ramos, Maria João

Publication type:

Article

Discovery of new β- d-glucosidase inhibitors via pharmacophore modeling and QSAR analysis followed by in silico screening.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 3, p. 443, doi. 10.1007/s00894-010-0737-1

By:

Khalaf, Reema Abu;
Abdula, Ahmed Mutanabbi;
Mubarak, Mohammad S.;
Taha, Mutasem O.

Publication type:

Article

Antitumor activity of bent metallocenes: electronic structure analysis using DFT computations.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 3, p. 465, doi. 10.1007/s00894-010-0734-4

By:

Senthilnathan, Dhurairajan;
Vaideeswaran, Sundararajan;
Venuvanalingam, Ponnambalam;
Frenking, Gernot

Publication type:

Article

Ab initio studies on the decomposition kinetics of CFOCFO radical.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 3, p. 415, doi. 10.1007/s00894-010-0735-3

By:

Singh, Hari Ji;
Mishra, Bhupesh Kumar

Publication type:

Article

Computational simulations of structural role of the active-site W374C mutation of acetyl-coenzyme-A carboxylase: Multi-drug resistance mechanism.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 3, p. 495, doi. 10.1007/s00894-010-0742-4

By:

Xiao-Lei Zhu;
Wen-Chao Yang;
Ning-Xi Yu;
Sheng-Gang Yang;
Guang-Fu Yang

Publication type:

Article

The adsorption of mercury-species on relaxed and rumpled CaO (0 0 1) surfaces investigated by density functional theory.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 3, p. 505, doi. 10.1007/s00894-010-0741-5

By:

Blowers, Paul;
Kim, Bo Gyeong

Publication type:

Article

Molecular dynamics studies of the 3D structure and planar ligand binding of a quadruplex dimer.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 3, p. 515, doi. 10.1007/s00894-010-0746-0

By:

Ming-Hui Li;
Quan Luo;
Xiang-Gui Xue;
Ze-Sheng Li

Publication type:

Article

A computational study of atomic oxygen-doped silicon carbide nanotubes.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 3, p. 527, doi. 10.1007/s00894-010-0751-3

By:

Mirzaei, Maryam;
Mirzaei, Mahmoud

Publication type:

Article

Structural and docking studies of Leucaena leucocephala Cinnamoyl CoA reductase.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 3, p. 533, doi. 10.1007/s00894-010-0744-2

By:

Prasad, Nirmal K.;
Vindal, Vaibhav;
Kumar, Vikash;
Kabra, Ashish;
Phogat, Navneet;
Kumar, Manoj

Publication type:

Article

Molecular modeling of lanthionine synthetase component C-like protein 2: a potential target for the discovery of novel type 2 diabetes prophylactics and therapeutics.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 3, p. 543, doi. 10.1007/s00894-010-0748-y

By:

Lu, Pinyi;
Bevan, David R.;
Lewis, Stephanie N.;
Hontecillas, Raquel;
Bassaganya-Riera, Josep

Publication type:

Article

Molecular trigger for pre-transfer editing pathway in Valyl-tRNA synthetase: A molecular dynamics simulation study.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 3, p. 555, doi. 10.1007/s00894-010-0754-0

By:

Li Li;
Long Yu;
Qiang Huang

Publication type:

Article

Natural bond orbital approach to the transmission of substituent effect through the fulvene and benzene ring systems.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 3, p. 565, doi. 10.1007/s00894-010-0753-1

By:

Oziminski, Wojciech P.;
Krygowski, Tadeusz M.

Publication type:

Article

Dimerization of miniature C and C fullerenes in nanoautoclave.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 3, p. 573, doi. 10.1007/s00894-010-0763-z

By:

Glukhova, Olga E.

Publication type:

Article

DFT investigation on the reaction mechanism catalyzed by α-phosphomannomutase1 in protonated/deprotonated states.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 3, p. 577, doi. 10.1007/s00894-010-0743-3

By:

Hui-Ying Chu;
Qing-Chuan Zheng;
Xue Li;
Yong-Shan Zhao;
Ji-Long Zhang;
Hong-Xing Zhang

Publication type:

Article

Molecular dynamics simulation of oseltamivir resistance in neuraminidase of avian influenza H5N1 virus.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 3, p. 587, doi. 10.1007/s00894-010-0757-x

By:

Mao Shu;
Zhihua Lin;
Yunru Zhang;
Yuqian Wu;
Hu Mei;
Yongjun Jiang

Publication type:

Article

Theoretical study of the hydrogen abstraction from vitamin-E analogues. The usefulness of DFT descriptors.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 3, p. 593, doi. 10.1007/s00894-010-0759-8

By:

Gutiérrez-Oliva, Soledad

Publication type:

Article

dockYard-a repository to assist modeling of protein-protein docking.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 3, p. 599, doi. 10.1007/s00894-010-0758-9

By:

Mitra, Pralay;
Pal, Debnath

Publication type:

Article

Modeling and analysis of the compatibility of polystyrene/poly(methyl methacrylate) blends with four inducing effects.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 3, p. 607, doi. 10.1007/s00894-010-0755-z

By:

Dan Mu;
Jian-Quan Li;
Yi-Han Zhou

Publication type:

Article