Works matching IS 16102940 AND DT 2011 AND VI 17 AND IP 6

Results: 31

Erratum to: Structure and dynamics of the influenza A M2 Channel: a comparison of three structures.

Published in:

2011

By:

Leonov, Hadas;
Arkin, Isaiah

Publication type:

Correction Notice

Comparative analysis of receptor binding by chicken and human interleukin-1β.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 6, p. 1283, doi. 10.1007/s00894-010-0831-4

By:

Chao-Sheng Cheng;
Wen-Shiang Lu;
I-Fan Tu;
Ping-Chiang Lyu;
Hsien-Sheng Yin

Publication type:

Article

A PM6 study of Rhodopseudomonas Acidophila light harvesting center II B800 bacteriochlorophylls in representative protein environment.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 6, p. 1273, doi. 10.1007/s00894-010-0828-z

By:

Türeli, Sina;
Varnalı, Tereza

Publication type:

Article

Identification of ligand binding site on RXRγ using molecular docking and dynamics methods.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 6, p. 1259, doi. 10.1007/s00894-010-0822-5

By:

Peng Zhao;
Qing-hua Liao;
Cheng-Feng Ren;
Jing Wei

Publication type:

Article

How many hydrogen-bonded α-turns are possible?

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 6, p. 1393, doi. 10.1007/s00894-010-0830-5

By:

Schreiber, Anette;
Schramm, Peter;
Hofmann, Hans-Jörg

Publication type:

Article

Electronic structure and conformational properties of 1H-indole-3-acetic acid.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 6, p. 1227, doi. 10.1007/s00894-010-0804-7

By:

Pérez Schmit, María C.;
Jubert, Alicia H.;
Vitale, Arturo;
Lobayan, Rosana M.

Publication type:

Article

Experimental and computational studies indicate the mutation of Glu12 to increase the thermostability of oligomeric protease from Pyrococcus horikoshii.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 6, p. 1241, doi. 10.1007/s00894-010-0819-0

By:

Dongling Zhan;
Weiwei Han;
Yan Feng

Publication type:

Article

Mechanistic investigation of the base-promoted cycloselenoetherification of pent-4-en-1-ol.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 6, p. 1251, doi. 10.1007/s00894-010-0824-3

By:

Rvovic, Marina D.;
Divac, Vera M.;
Puchta, Ralph;
Bugarčić, Zorica M.

Publication type:

Article

Theoretical studies and vibrational spectra of 1H-indole-3-acetic acid. Exploratory conformational analysis of dimeric species.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 6, p. 1381, doi. 10.1007/s00894-010-0833-2

By:

Lobayan, Rosana Maria;
Schmit, María Celia Pérez;
Jubert, Alicia H.;
Vitale, Arturo

Publication type:

Article

Electronic structure and PCA analysis of covalent and non-covalent acetylcholinesterase inhibitors.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 6, p. 1371, doi. 10.1007/s00894-010-0838-x

By:

Nascimento, Érica Cristina Moreno;
Martins, João B. L.

Publication type:

Article

A MP2 and DFT study of the aromatic character of polyphosphaphospholes. Is the pyramidality the only factor to take into consideration?

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 6, p. 1267, doi. 10.1007/s00894-010-0827-0

By:

Josa, Daniela;
Peña-Gallego, Angeles;
Rodríguez-Otero, Jesús;
Cabaleiro-Lago, Enrique M.

Publication type:

Article

Molecular dynamics study of solvation effect on diffusivity changes of DNA fragments.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 6, p. 1457, doi. 10.1007/s00894-010-0840-3

By:

Doi, Kentaro;
Uemura, Takamasa;
Kawano, Satoyuki

Publication type:

Article

Aromaticity balance, π-electron cooperativity and H-bonding properties in tautomerism of salicylideneaniline: the quantum theory of atoms in molecules (QTAIM) approach.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 6, p. 1295, doi. 10.1007/s00894-010-0832-3

By:

Karabıyık, Hasan;
Sevinçek, Resul;
Petek, Hande;
Aygün, Muhittin

Publication type:

Article

A comparative study of one- and two-photon absorption properties of pyrene and perylene diimide derivatives.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 6, p. 1413, doi. 10.1007/s00894-010-0839-9

By:

Xiao-Ting Liu;
Yang Zhao;
Ai-Min Ren;
Ji-Kang Feng

Publication type:

Article

Aromaticity in cyanuric acid.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 6, p. 1311, doi. 10.1007/s00894-010-0825-2

By:

Pérez-Manríquez, Liliana;
Cabrera, Armando;
Sansores, Luis Enrique;
Salcedo, Roberto

Publication type:

Article

Theoretical studies on sulfanilamide and derivatives with antibacterial activity: conformational and electronic analysis.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 6, p. 1317, doi. 10.1007/s00894-010-0829-y

By:

Vega-Hissi, Esteban G.;
Andrada, Matías F.;
Zamarbide, Graciela N.;
Estrada, Mario R.;
Tomás-Vert, Francisco

Publication type:

Article

Preference for bridging versus terminal ligands in magnesium dimers.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 6, p. 1325, doi. 10.1007/s00894-010-0834-1

By:

Lioe, Hadi;
White, Jonathan M.;
O'Hair, Richard A. J.

Publication type:

Article

Kinetically stable high-energy isomers of CH and CHN derived from cis-stilbene and cis-azobenzene.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 6, p. 1335, doi. 10.1007/s00894-010-0835-0

By:

Baker, Jon;
Wolinski, Krzysztof

Publication type:

Article

Singular value decomposition analysis of the torsional angles of dopamine reuptake inhibitor GBR 12909 analogs: effect of force field and charges.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 6, p. 1343, doi. 10.1007/s00894-010-0826-1

By:

Pandit, Deepangi;
Fiorentino, Anna;
Bindra, Supreet;
Venanzi, Carol A.

Publication type:

Article

Structural analysis of natural killer cell receptor protein 1 (NKR-P1) extracellular domains suggests a conserved long loop region involved in ligand specificity.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 6, p. 1353, doi. 10.1007/s00894-010-0837-y

By:

Sovová, Žofie;
Kopecký Jr., Vladimír;
Pazderka, Tomáš;
Hofbauerová, Kateřina;
Rozbeský, Daniel;
Vanĕk, Ondřej;
Bezouška, Karel;
Ettrich, Rüdiger

Publication type:

Article

Sigma- and pi- electron structure of aza-azoles.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 6, p. 1427, doi. 10.1007/s00894-010-0844-z

By:

Krygowski, Tadeusz M.;
Oziminski, Wojciech P.;
Ramsden, Christopher A.

Publication type:

Article

The binding properties of the H5N1 influenza virus neuraminidase as inferred from molecular modeling.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 6, p. 1445, doi. 10.1007/s00894-010-0852-z

By:

Raab, Michal;
Tvaroška, Igor

Publication type:

Article

Hybridization-displaced charges for amino-acids: a new model using two point charges per atom along with bond-center charges.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 6, p. 1435, doi. 10.1007/s00894-010-0845-y

By:

Agnihotri, Neha;
Mishra, P. C.

Publication type:

Article

Docking of the alkaloid geissospermine into acetylcholinesterase: a natural scaffold targeting the treatment of Alzheimer's disease.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 6, p. 1401, doi. 10.1007/s00894-010-0841-2

By:

Araújo, Jocley Queiroz;
Lima, Josélia Alencar;
Pinto, Angelo da Cunha;
De Alencastro, Ricardo Bicca;
Albuquerque, Magaly Girão

Publication type:

Article

Arginine interactions with anatase TiO (100) surface and the perturbation of Ti NMR chemical shifts - a DFT investigation: relevance to Renu-Seeram bio solar cell.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 6, p. 1467, doi. 10.1007/s00894-010-0853-y

By:

Koch, Rainer;
Lipton, Andrew S.;
Filipek, Slawomir;
Renugopalakrishnan, Venkatesan

Publication type:

Article

Integrating computational and mixture-based screening of combinatorial libraries.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 6, p. 1473, doi. 10.1007/s00894-010-0850-1

By:

Yongye, Austin B.;
Pinilla, Clemencia;
Medina-Franco, Jose L.;
Giulianotti, Marc A.;
Dooley, Colette T.;
Appel, Jon R.;
Nefzi, Adel;
Scior, Thomas;
Houghten, Richard A.;
Martínez-Mayorga, Karina

Publication type:

Article

Rational questing for potential novel inhibitors of FabK from Streptococcus pneumoniae by combining FMO calculation, CoMFA 3D-QSAR modeling and virtual screening.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 6, p. 1483, doi. 10.1007/s00894-010-0847-9

By:

Qingye Zhang;
Chan Yu;
Jun Min;
Yan Wang;
Jin He;
Ziniu Yu

Publication type:

Article

Simulation on the structure of pig liver esterase.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 6, p. 1493, doi. 10.1007/s00894-010-0846-x

By:

Hasenpusch, Daniel;
Bornscheuer, Uwe T.;
Langel, Walter

Publication type:

Article

Calculation of multicenter electric field gradient integrals over Slater-type orbitals using unsymmetrical one-range addition theorems.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 6, p. 1517, doi. 10.1007/s00894-010-0851-0

By:

Guseinov, Israfil I.;
Görgün, Nurşen Seçkin

Publication type:

Article

On the molecular mechanisms of the acid-induced dissociation of hydroxy-apatite in water.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 6, p. 1525, doi. 10.1007/s00894-010-0855-9

By:

Hochrein, Oliver;
Zahn, Dirk

Publication type:

Article

Theoretical studies on nitrogen rich energetic azoles.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 6, p. 1507, doi. 10.1007/s00894-010-0848-8

By:

Ghule, Vikas Dasharath;
Sarangapani, Radhakrishnan;
Jadhav, Pandurang M.;
Tewari, Surya P.

Publication type:

Article