Works matching IS 16102940 AND DT 2011 AND VI 17 AND IP 4

Results: 28

In Silico sequence analysis and molecular modeling of the three-dimensional structure of DAHP synthase from Pseudomonas fragi.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 4, p. 621, doi. 10.1007/s00894-010-0764-y

By:

Tapas, Satya;
Patel, Girijesh Kumar;
Dhindwal, Sonali;
Tomar, Shailly

Publication type:

Article

Theoretical and experimental studies on the inhibition potentials of aromatic oxaldehydes for the corrosion of mild steel in 0.1 M HCl.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 4, p. 633, doi. 10.1007/s00894-010-0749-x

By:

Eddy, Nnabuk Okon;
Ita, Benedict I.

Publication type:

Article

First principle study of cysteine molecule on intrinsic and Au-doped graphene surface as a chemosensor device.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 4, p. 649, doi. 10.1007/s00894-010-0760-2

By:

Zhuxia Zhang;
Husheng Jia;
Fei Ma;
Peide Han;
Xuguang Liu;
Bingshe Xu

Publication type:

Article

Computer-aided molecular design of 1H-imidazole-2,4-diamine derivatives as potential inhibitors of Plasmodium falciparum DHFR enzyme.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 4, p. 657, doi. 10.1007/s00894-010-0756-y

By:

Adane, Legesse;
Bharatam, Prasad V.

Publication type:

Article

Theoretical investigation of reactivities of amines in the N-nitrosation reactions by NO.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 4, p. 669, doi. 10.1007/s00894-010-0750-4

By:

Zhi Sun;
Yong Dong Liu;
Rugang Zhong

Publication type:

Article

Isolation, biological evaluation and 3D-QSAR studies of insecticidal/narcotic sesquiterpene polyol esters.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 4, p. 681, doi. 10.1007/s00894-010-0765-x

By:

Shao-peng Wei;
Zhi-qin Ji;
Hui-xiao Zhang;
Ji-wen Zhang;
Yong-hua Wang;
Wen-jun Wu

Publication type:

Article

Covalent hybridization of CNT by thymine and uracil: A computational study.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 4, p. 695, doi. 10.1007/s00894-010-0771-z

By:

Mirzaei, Mahmoud;
Kalhor, Hamid R.;
Hadipour, Nasser L.

Publication type:

Article

Computational characterization of sodium selenite using density functional theory.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 4, p. 701, doi. 10.1007/s00894-010-0766-9

By:

Barraza-Jiménez, Diana;
Flores-Hidalgo, Manuel Alberto;
Galvan, Donald H.;
Sánchez, Esteban;
Glossman-Mitnik, Daniel

Publication type:

Article

Dielectric and conformal studies of 1-propanol and 1-butanol in methanol.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 4, p. 709, doi. 10.1007/s00894-010-0772-y

By:

Lone, Baliram;
Madhurima, Vinjanmpaty

Publication type:

Article

Self-assembled monolayers of oligosilane on the silicon (001) surface: molecular dynamics simulations.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 4, p. 721, doi. 10.1007/s00894-010-0774-9

By:

Li Zhao;
Xue-Mei Duan;
Xiang-Gui Xue;
Ming-Hui Li;
Ze-Sheng Li

Publication type:

Article

Dynamical insight into Caenorhabditis elegans eIF4E recognition specificity for mono-and trimethylated structures of mRNA 5′ cap.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 4, p. 727, doi. 10.1007/s00894-010-0773-x

By:

Ruszczyńska-Bartnik, Katarzyna;
Maciejczyk, Maciej;
Stolarski, Ryszard

Publication type:

Article

Molecular dynamics simulations of Nafion and sulfonated polyether sulfone membranes. I. Effect of hydration on aqueous phase structure.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 4, p. 739, doi. 10.1007/s00894-010-0767-8

By:

Ohkubo, Takahiro;
Kidena, Koh;
Takimoto, Naohiko;
Ohira, Akihiro

Publication type:

Article

Insight into the lithium/hydrogen bonding in (CH)X...LiY/HY (X: C=CH, O, S; Y=F, Cl, Br) complexes.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 4, p. 757, doi. 10.1007/s00894-010-0768-7

By:

Xiaoyan Li;
Yanli Zeng;
XueYing Zhang;
Shijun Zheng;
Lingpeng Meng

Publication type:

Article

Molecular dynamics investigation of psalmopeotoxin I. Probing the relationship between 3D structure, anti-malarial activity and thermal stability.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 4, p. 769, doi. 10.1007/s00894-010-0732-6

By:

Gleeson, Matthew Paul;
Deechongkit, Songpon;
Ruchirawat, Somsak

Publication type:

Article

Potential use of some metal clusters as hydrogen storage materials-a conceptual DFT approach.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 4, p. 777, doi. 10.1007/s00894-010-0761-1

By:

Giri, Santanab;
Chakraborty, Arindam;
Chattaraj, Pratim Kumar

Publication type:

Article

Predicting helium and neon adsorption and separation on carbon nanotubes by Monte Carlo simulation.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 4, p. 785, doi. 10.1007/s00894-010-0769-6

By:

Nojini, Zabiollah Bolboli;
Rafati, Amir Abbas;
Hashemianzadeh, Seyed Majid;
Samiee, Sepideh

Publication type:

Article

Studying the mechanism that enables paullones to selectively inhibit glycogen synthase kinase 3 rather than cyclin-dependent kinase 5 by molecular dynamics simulations and free-energy calculations.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 4, p. 795, doi. 10.1007/s00894-010-0762-0

By:

Quan Chen;
Wei Cui;
Yuanhua Cheng;
Fushi Zhang;
Mingjuan Ji

Publication type:

Article

Triplet fluoranthenes: Aromaticity versus unpaired electrons.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 4, p. 805, doi. 10.1007/s00894-010-0778-5

By:

Marković, Svetlana;
Ðurđević, Jelena;
Jeremić, Svetlana;
Gutman, Ivan

Publication type:

Article

Molecular simulations of intermediate and long alkanes adsorbed on graphite: Tuning of non-bond interactions.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 4, p. 811, doi. 10.1007/s00894-010-0770-0

By:

Firlej, Lucyna;
Kuchta, Bogdan;
Roth, Michael W.;
Wexler, Carlos

Publication type:

Article

Design of 1-arylsulfamido-2-alkylpiperazine derivatives as secreted PLA inhibitors.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 4, p. 817, doi. 10.1007/s00894-010-0752-2

By:

Badrinarayan, Preethi;
Srivani, P.;
Sastry, G. Narahari

Publication type:

Article

Computational design of a lipase for catalysis of the Diels-Alder reaction.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 4, p. 833, doi. 10.1007/s00894-010-0775-8

By:

Linder, Mats;
Hermansson, Anders;
Liebeschuetz, John;
Brinck, Tore

Publication type:

Article

Evaluation of two-center Coulomb and hybrid integrals over complete orthonormal sets of $$ {\Psi^{\rm{\alpha }}} - {\hbox{ETO}} $$ using auxiliary functions.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 4, p. 851, doi. 10.1007/s00894-010-0777-6

By:

Guseinov, Israfil I.;
Sahin, Ercan

Publication type:

Article

Instability of 2,2-di(pyridin-2-yl)acetic acid. Tautomerization versus decarboxylation.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 4, p. 857, doi. 10.1007/s00894-010-0780-y

By:

Borowski, Piotr;
Gawinecki, Ryszard;
Miłaczewska, Anna;
Skotnicka, Agnieszka;
Woliński, Krzysztof;
Brzyska, Agnieszka

Publication type:

Article

Relationship between mutation of serine residue at 315th position in M. tuberculosis catalase-peroxidase enzyme and Isoniazid susceptibility: An in silico analysis.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 4, p. 869, doi. 10.1007/s00894-010-0785-6

By:

Purohit, Rituraj;
Rajendran, Vidya;
Sethumadhavan, Rao

Publication type:

Article

Solvation free energies of glutamate and its metal complexes: A computer simulation study.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 4, p. 889, doi. 10.1007/s00894-010-0776-7

By:

Ketabi, Sepideh;
Haeri, Haleh Hashemi;
Hashemianzadeh, Seyed Majid

Publication type:

Article

Allosteric transition and binding of small molecule effectors causes curvature change in central β-sheets of selected enzymes.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 4, p. 899, doi. 10.1007/s00894-010-0784-7

By:

Tolonen, Ellen;
Bueno, Brenda;
Kulshreshta, Sanjeev;
Cieplak, Piotr;
Argáez, Miguel;
Velázquez, Leticia;
Stec, Boguslaw

Publication type:

Article

Theoretical study on interactions of β-cyclodextrin with helicobacter pylori eradicating agent ( TG44).

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 4, p. 913, doi. 10.1007/s00894-010-0781-x

By:

Xin Jin;
Xueye Wang;
Cuihuan Ren;
Yuan Miao;
Ling Yi

Publication type:

Article

Theoretical study on the aromaticity from d-AOs in cationic X (X = Sc, Y, La) clusters.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 4, p. 879, doi. 10.1007/s00894-010-0782-9

By:

Xian Xing Chi;
Xing Zhan Lin

Publication type:

Article