Works matching IS 16102940 AND DT 2009 AND VI 15 AND IP 6

Results: 25

Detection of symmetrical decomposition of molecules—isotopomeric analysis of the M/2 clusters.

Published in:

Journal of Molecular Modeling, 2009, v. 15, n. 6, p. 747, doi. 10.1007/s00894-009-0486-1

By:

Gorączko, Andrzej J.;
Szewczykowska, Katarzyna

Publication type:

Article

The structure of polymer chains in confinement. A Monte Carlo study.

Published in:

Journal of Molecular Modeling, 2009, v. 15, n. 6, p. 681, doi. 10.1007/s00894-009-0485-2

By:

Romiszowski, Piotr;
Sikorski, Andrzej

Publication type:

Article

Theoretical study of spin-spin coupling across the hydrogen (O-H⋯N) bond in adenosine derivatives.

Published in:

Journal of Molecular Modeling, 2009, v. 15, n. 6, p. 651, doi. 10.1007/s00894-009-0473-6

By:

Doskocz, Marek;
Strupińska, Agnieszka;
Roszak, Szczepan;
Prokopowicz, Monika;
Koole, Leo H.;
Kafarski, Paweł

Publication type:

Article

In silico approach to cisplatin toxicity. Quantum chemical studies on platinum(II)–cysteine systems.

Published in:

Journal of Molecular Modeling, 2009, v. 15, n. 6, p. 1, doi. 10.1007/s00894-009-0469-2

By:

Chojnacki, Henryk;
Kuduk-Jaworska, Janina;
Jaroszewicz, Iwona;
Jański, Jerzy J.

Publication type:

Article

Prediction of the doubly charged ion pattern by modelling the high- and low-resolution mass spectra of isotopomeric forms.

Published in:

Journal of Molecular Modeling, 2009, v. 15, n. 6, p. 759, doi. 10.1007/s00894-009-0470-9

By:

Gorączko, Andrzej J.

Publication type:

Article

Solvent impact on the aromaticity of benzene analogues: implicit versus explicit solvent approach.

Published in:

Journal of Molecular Modeling, 2009, v. 15, n. 6, p. 731, doi. 10.1007/s00894-008-0440-7

By:

Cysewski, Piotr;
Szefler, Beata;
Kozłowska, Katarzyna

Publication type:

Article

Linear and nonlinear optical properties of azobenzene derivatives.

Published in:

Journal of Molecular Modeling, 2009, v. 15, n. 6, p. 581, doi. 10.1007/s00894-008-0436-3

By:

Krawczyk, P.;
Kaczmarek, A.;
Zaleśny, R.;
Matczyszyn, K.;
Bartkowiak, W.;
Ziółkowski, M.;
Cysewski, P.

Publication type:

Article

Higher order multipole moments for molecular dynamics simulations.

Published in:

Journal of Molecular Modeling, 2009, v. 15, n. 6, p. 687, doi. 10.1007/s00894-009-0465-6

By:

Plattner, Nuria;
Meuwly, Markus

Publication type:

Article

Importance of oligomerisation on Pseudomonas aeruginosaLectin-II binding affinity. In silico and in vitro mutagenesis.

Published in:

Journal of Molecular Modeling, 2009, v. 15, n. 6, p. 673, doi. 10.1007/s00894-009-0464-7

By:

Wimmerová, Michaela;
Mishra, Navnit Kumar;
Pokorná, Martina;
Koča, Jaroslav

Publication type:

Article

Structural and energetic heterogeneities of canonical and oxidized central guanine triad of B-DNA telomeric fragments.

Published in:

Journal of Molecular Modeling, 2009, v. 15, n. 6, p. 607, doi. 10.1007/s00894-008-0438-1

By:

Cysewski, Piotr;
Czeleń, Przemysław

Publication type:

Article

Adsorption into the MFI zeolite of aromatic molecule of biological relevance. Investigations by Monte Carlo simulations.

Published in:

Journal of Molecular Modeling, 2009, v. 15, n. 6, p. 573, doi. 10.1007/s00894-008-0417-6

By:

Boulet, Pascal;
Narasimhan, L.;
Berg’e-Lefranc, David;
Kuchta, Bogdan;
Schäf, Oliver;
Denoyel, Renaud

Publication type:

Article

Accurate micro- and macro- gas phase basicities of hydroxyl-radical-modified pyrimidines estimated by advanced quantum chemistry methods.

Published in:

Journal of Molecular Modeling, 2009, v. 15, n. 6, p. 711, doi. 10.1007/s00894-008-0423-8

By:

Cysewski, Piotr;
Kozłowska, Katarzyna;
Szefler, Beata

Publication type:

Article

How does modification of adenine by hydroxyl radical influence the stability and the nature of stacking interactions in adenine-cytosine complex?

Published in:

Journal of Molecular Modeling, 2009, v. 15, n. 6, p. 615, doi. 10.1007/s00894-008-0447-0

By:

Czyżnikowska, Żaneta

Publication type:

Article

Search for inhibitors of AminoAcyl-tRNA synthases by virtual click chemistry.

Published in:

Journal of Molecular Modeling, 2009, v. 15, n. 6, p. 665, doi. 10.1007/s00894-008-0421-x

By:

Hoffmann, Marcin;
Torchala, Mieczyslaw

Publication type:

Article

The reaction force and the transition region of a reaction.

Published in:

Journal of Molecular Modeling, 2009, v. 15, n. 6, p. 707, doi. 10.1007/s00894-008-0431-8

By:

Toro-Labbé, Alejandro;
Gutiérrez-Oliva, Soledad;
Murray, Jane S.;
Politzer, Peter

Publication type:

Article

Meta-basic estimates the size of druggable human genome.

Published in:

Journal of Molecular Modeling, 2009, v. 15, n. 6, p. 695, doi. 10.1007/s00894-008-0353-5

By:

Plewczynski, Dariusz;
Rychlewski, Leszek

Publication type:

Article

First principles calculations on the influence of water-filled cavities on the electronic structure of Prussian Blue.

Published in:

Journal of Molecular Modeling, 2009, v. 15, n. 6, p. 1, doi. 10.1007/s00894-008-0425-6

By:

Wojdeł, Jacek C.

Publication type:

Article

Analysis of diatomic bond dissociation and formation in terms of the reaction force and the position-dependent reaction force constant.

Published in:

Journal of Molecular Modeling, 2009, v. 15, n. 6, p. 701, doi. 10.1007/s00894-008-0400-2

By:

Murray, Jane S.;
Toro-Labbé, Alejandro;
Clark, Tim;
Politzer, Peter

Publication type:

Article

Properties and applications of the average interparticle distance.

Published in:

Journal of Molecular Modeling, 2009, v. 15, n. 6, p. 739, doi. 10.1007/s00894-008-0391-z

By:

J. Hollett;
R. Poirier

Publication type:

Article

Modeling the noncovalent interactions at the metabolite binding site in purine riboswitches.

Published in:

Journal of Molecular Modeling, 2009, v. 15, n. 6, p. 633, doi. 10.1007/s00894-008-0384-y

By:

Sharma, Purshotam;
Sharma, Sitansh;
Chawla, Mohit;
Mitra, Abhijit

Publication type:

Article

Design of laser pulses for selective vibrational excitation of the N6-H bond of adenine and adenine-thymine base pair using optimal control theory.

Published in:

Journal of Molecular Modeling, 2009, v. 15, n. 6, p. 623, doi. 10.1007/s00894-008-0383-z

By:

Sharma, Sitansh;
Sharma, Purshotam;
Singh, Harjinder;
Balint-Kurti, Gabriel G.

Publication type:

Article

Expansion of the σ-hole concept.

Published in:

Journal of Molecular Modeling, 2009, v. 15, n. 6, p. 723, doi. 10.1007/s00894-008-0386-9

By:

Murray, Jane S.;
Lane, Pat;
Politzer, Peter

Publication type:

Article

International conference: Modeling & Design of Molecular Materials - MDMM 2008 (23–28 June 2008, Piechowice, Poland).

Published in:

Journal of Molecular Modeling, 2009, v. 15, n. 6, p. 565, doi. 10.1007/s00894-009-0490-5

By:

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

Publication type:

Article

The post-SCF quantum chemistry characteristics of inter- and intra-strand stacking interactions in d(CpG) and d(GpC) steps found in B-DNA, A-DNA and Z-DNA crystals.

Published in:

Journal of Molecular Modeling, 2009, v. 15, n. 6, p. 1, doi. 10.1007/s00894-008-0378-9

By:

Cysewski, Piotr

Publication type:

Article

kNNsim: k-Nearest neighbors similarity with genetic algorithm features optimization enhances the prediction of activity classes for small molecules.

Published in:

Journal of Molecular Modeling, 2009, v. 15, n. 6, p. 591, doi. 10.1007/s00894-008-0349-1

By:

Plewczynski, Dariusz

Publication type:

Article