Works matching IS 16102940 AND DT 2011 AND VI 17 AND IP 9

Results: 30

Crystal and electronic structures and high-pressure behavior of AgSO, a unique narrow band gap antiferromagnetic semiconductor: LDA(+U) picture.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 9, p. 2259, doi. 10.1007/s00894-010-0950-y

By:

Derzsi, Mariana;
Stasiewicz, Juliusz;
Grochala, Wojciech

Publication type:

Article

Biological and docking studies of topoisomerase IV inhibition by thiosemicarbazides.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 9, p. 2297, doi. 10.1007/s00894-010-0889-z

By:

Siwek, Agata;
Stączek, Paweł;
Wujec, Monika;
Stefańska, Joanna;
Kosikowska, Urszula;
Malm, Anna;
Jankowski, Stefan;
Paneth, Piotr

Publication type:

Article

Quantification of thermal ring flexibilities of aromatic and heteroaromatic compounds.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 9, p. 2249, doi. 10.1007/s00894-010-0901-7

By:

Cysewski, Piotr

Publication type:

Article

Molecular dynamics simulations of the folding of poly(alanine) peptides.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 9, p. 2367, doi. 10.1007/s00894-011-0997-4

By:

Palenčár, Peter;
Bleha, Tomáš

Publication type:

Article

RNA and protein 3D structure modeling: similarities and differences.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 9, p. 2325, doi. 10.1007/s00894-010-0951-x

By:

Rother, Kristian;
Rother, Magdalena;
Boniecki, Michał;
Puton, Tomasz;
Bujnicki, Janusz

Publication type:

Article

On possible existence of pseudobinary mixed valence fluorides of Ag(I) / Ag(II): a DFT study.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 9, p. 2237, doi. 10.1007/s00894-010-0949-4

By:

Grochala, Wojciech

Publication type:

Article

Brainstorming: weighted voting prediction of inhibitors for protein targets.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 9, p. 2133, doi. 10.1007/s00894-010-0854-x

By:

Plewczynski, Dariusz

Publication type:

Article

Molecular surface electrostatic potentials as guides to Si-O-N angle contraction: tunable σ-holes.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 9, p. 2151, doi. 10.1007/s00894-010-0836-z

By:

Murray, Jane;
Concha, Monica;
Politzer, Peter

Publication type:

Article

Third-order nonlinear optical materials: practical issues and theoretical challenges.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 9, p. 2183, doi. 10.1007/s00894-010-0856-8

By:

Samoć, Marek

Publication type:

Article

A new scheme to calculate isotope effects.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 9, p. 2175, doi. 10.1007/s00894-010-0868-4

By:

Świderek, Katarzyna;
Dybala-Defratyka, Agnieszka;
Rohr, Daniel

Publication type:

Article

Long-range corrected DFT calculations of charge-transfer integrals in model metal-free phthalocyanine complexes.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 9, p. 2143, doi. 10.1007/s00894-010-0865-7

By:

Mikołajczyk, Mikołaj;
Zaleśny, Robert;
Czyżnikowska, Żaneta;
Toman, Petr;
Leszczynski, Jerzy;
Bartkowiak, Wojciech

Publication type:

Article

Computational prediction of selectivities in nonreversible and reversible hydroformylation reactions catalyzed by unmodified rhodium-carbonyls.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 9, p. 2275, doi. 10.1007/s00894-010-0864-8

By:

Alagona, Giuliano;
Lazzaroni, Raffaello;
Ghio, Caterina

Publication type:

Article

Molecular dynamics of the 'hydrophobic patch' that immobilizes hydrophobin protein HFBII on silicon.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 9, p. 2227, doi. 10.1007/s00894-010-0887-1

By:

Moldovan, Clara;
Thompson, Damien

Publication type:

Article

Estimation of formamide harmonic and anharmonic modes in the Kohn-Sham limit using the polarization consistent basis sets.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 9, p. 2265, doi. 10.1007/s00894-010-0944-9

By:

Buczek, Aneta;
Kupka, Teobald;
Broda, Małgorzata

Publication type:

Article

The structure of percolated polymer systems: a computer simulation study.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 9, p. 2209, doi. 10.1007/s00894-011-0984-9

By:

Sikorski, Andrzej;
Polanowski, Piotr;
Adamczyk, Piotr;
Żerko, Szymon

Publication type:

Article

Proton transfer dynamics in the propionic acid dimer from path integral molecular dynamics calculations.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 9, p. 2159, doi. 10.1007/s00894-010-0939-6

By:

Durlak, Piotr;
Latajka, Zdzisław

Publication type:

Article

Applications of the ETS-NOCV method in descriptions of chemical reactions.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 9, p. 2337, doi. 10.1007/s00894-011-1023-6

By:

Mitoraj, Mariusz;
Parafiniuk, Monika;
Srebro, Monika;
Handzlik, Michał;
Buczek, Agnieszka;
Michalak, Artur

Publication type:

Article

Modeling of ligand binding to G protein coupled receptors: cannabinoid CB, CB and adrenergic βAR.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 9, p. 2353, doi. 10.1007/s00894-011-0986-7

By:

Latek, Dorota;
Kolinski, Michal;
Ghoshdastider, Umesh;
Debinski, Aleksander;
Bombolewski, Rafal;
Plazinska, Anita;
Jozwiak, Krzysztof;
Filipek, Slawomir

Publication type:

Article

Mechanism of the gas-phase decomposition of trifluoro-, trichloro-, and tribromomethanols in the presence of hydrogen halides.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 9, p. 2395, doi. 10.1007/s00894-011-0988-5

By:

Brudnik, Katarzyna;
Jodkowski, Jerzy;
Sarzyński, Dariusz;
Nowek, Andrzej

Publication type:

Article

Charge sensitivity analysis in force-field-atom resolution.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 9, p. 2217, doi. 10.1007/s00894-011-1006-7

By:

Stachowicz, Anna;
Styrcz, Anna;
Korchowiec, Jacek

Publication type:

Article

Nanomechanics of Ig-like domains of human contactin (BIG-2).

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 9, p. 2313, doi. 10.1007/s00894-011-1010-y

By:

Mikulska, Karolina;
Pepłowski, Łukasz;
Nowak, Wiesław

Publication type:

Article

Application of a SCC-DFTB QM/MM approach to the investigation of the catalytic mechanism of fatty acid amide hydrolase.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 9, p. 2375, doi. 10.1007/s00894-011-0981-z

By:

Capoferri, Luigi;
Mor, Marco;
Sirirak, Jitnapa;
Chudyk, Ewa;
Mulholland, Adrian;
Lodola, Alessio

Publication type:

Article

Theoretical evaluation of isotopic fractionation factors in oxidation reactions of benzene, phenol and chlorophenols.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 9, p. 2285, doi. 10.1007/s00894-011-1038-z

By:

Adamczyk, Paweł;
Paneth, Piotr

Publication type:

Article

PSP_MCSVM: brainstorming consensus prediction of protein secondary structures using two-stage multiclass support vector machines.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 9, p. 2191, doi. 10.1007/s00894-011-1102-8

By:

Chatterjee, Piyali;
Basu, Subhadip;
Kundu, Mahantapas;
Nasipuri, Mita;
Plewczynski, Dariusz

Publication type:

Article

Hydrogen sequential dissociative chemisorption on Ni(n = 2~9,13) clusters: comparison with Pt and Pd.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 9, p. 2305, doi. 10.1007/s00894-011-1059-7

By:

Zhou, Chenggang;
Yao, Shujuan;
Zhang, Qingfan;
Wu, Jinping;
Yang, Ming;
Forrey, Robert;
Cheng, Hansong

Publication type:

Article

Non-empirical quantum chemical studies on electron transfer reactions in trans- and cis-diamminedichloroplatinum(II) complexes.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 9, p. 2411, doi. 10.1007/s00894-011-1060-1

By:

Kuduk-Jaworska, Janina;
Chojnacki, Henryk;
Jański, Jerzy

Publication type:

Article

Do the substituent effects affect conformational freedom of squalene in hopene biosynthesis?

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 9, p. 2169, doi. 10.1007/s00894-011-1103-7

By:

Nowosielski, Marcin;
Hoffmann, Marcin

Publication type:

Article

International conference: Modeling and Design of Molecular Materials-MDMM 2010 (4-8 July 2010, Wrocław, Poland).

Published in:

2011

By:

Sokalski, W.;
Burda, Jarosław;
Leszczyński, Jerzy

Publication type:

Editorial

Modeling of the mass spectrum of dodecacarbonylo-triangulo-triosmium.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 9, p. 2203, doi. 10.1007/s00894-011-1032-5

By:

Gorączko, Andrzej

Publication type:

Article

Activation of the cisplatin and transplatin complexes in solution with constant pH and concentration of chloride anions; quantum chemical study.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 9, p. 2385, doi. 10.1007/s00894-011-1031-6

By:

Zimmermann, Tomáš;
Leszczynski, Jerzy;
Burda, Jaroslav

Publication type:

Article