Volume 17; Issue 9

Journal of Molecular Modeling

Volume 17; Issue 9

1

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

Jane S. Murray, Monica C. Concha, Peter Politzer

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 305 KB

english, 2011

2

Brainstorming: weighted voting prediction of inhibitors for protein targets

Dariusz Plewczynski

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 164 KB

english, 2011

3

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

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 236 KB

english, 2011

4

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

Giuliano Alagona, Raffaello Lazzaroni, Caterina Ghio

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 435 KB

english, 2011

5

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

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

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 259 KB

english, 2011

6

A new scheme to calculate isotope effects

Katarzyna Świderek, Agnieszka Dybala-Defratyka, Daniel R. Rohr

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 192 KB

english, 2011

7

Molecular dynamics of the “hydrophobic patch” that immobilizes hydrophobin protein HFBII on silicon

Clara Moldovan, Damien Thompson

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 696 KB

english, 2011

8

Biological and docking studies of topoisomerase IV inhibition by thiosemicarbazides

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

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 289 KB

english, 2011

9

Quantification of thermal ring flexibilities of aromatic and heteroaromatic compounds

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 290 KB

english, 2011

10

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

Piotr Durlak, Zdzisław Latajka

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 697 KB

english, 2011

11

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

Aneta Buczek, Teobald Kupka, Małgorzata A. Broda

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 236 KB

english, 2011

12

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

Wojciech Grochala

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 709 KB

english, 2011

13

Crystal and electronic structures and high-pressure behavior of AgSO4, a unique narrow band gap antiferromagnetic semiconductor: LDA(+U) picture

Mariana Derzsi, Juliusz Stasiewicz, Wojciech Grochala

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 234 KB

english, 2011

14

RNA and protein 3D structure modeling: similarities and differences

Kristian Rother, Magdalena Rother, Michał Boniecki, Tomasz Puton, Janusz M. Bujnicki

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 487 KB

english, 2011

15

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

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

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 529 KB

english, 2011

16

The structure of percolated polymer systems: a computer simulation study

Andrzej Sikorski, Piotr Polanowski, Piotr Adamczyk, Szymon Żerko

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 645 KB

english, 2011

17

Modeling of ligand binding to G protein coupled receptors: cannabinoid CB1, CB2and adrenergic β2AR

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

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 938 KB

english, 2011

18

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

Katarzyna Brudnik, Jerzy T. Jodkowski, Dariusz Sarzyński, Andrzej Nowek

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 323 KB

english, 2011

19

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

Peter Palenčár, Tomáš Bleha

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 290 KB

english, 2011

20

Charge sensitivity analysis in force-field-atom resolution

Anna Stachowicz, Anna Styrcz, Jacek Korchowiec

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 231 KB

english, 2011

21

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

Karolina Mikulska, Łukasz Pepłowski, Wiesław Nowak

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 874 KB

english, 2011

22

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

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

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 732 KB

english, 2011

23

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

Tomáš Zimmermann, Jerzy Leszczynski, Jaroslav V. Burda

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 496 KB

english, 2011

24

Modeling of the mass spectrum of dodecacarbonylo-triangulo-triosmium

Andrzej J. Gorączko

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 155 KB

english, 2011

25

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

Paweł Adamczyk, Piotr Paneth

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 361 KB

english, 2011

26

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

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

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 451 KB

english, 2011

27

Non-empirical quantum chemical studies on electron transfer reactions intrans- andcis-diamminedichloroplatinum(II) complexes

Janina Kuduk-Jaworska, Henryk Chojnacki, Jerzy J. Jański

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 471 KB

english, 2011

28

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

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

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 384 KB

english, 2011

29

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

Marcin Nowosielski, Marcin Hoffmann

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 299 KB

english, 2011

30

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

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

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 46 KB

english, 2011