Volume 14; Issue 8

Journal of Molecular Modeling

Volume 14; Issue 8

1

Applications of natural orbitals for chemical valence in a description of bonding in conjugated molecules

Mariusz Mitoraj, Artur Michalak

Journal:

Journal of Molecular Modeling

Year:

2008

Language:

english

File:

PDF, 294 KB

english, 2008

2

Why are dimethyl sulfoxide and dimethyl sulfone such good solvents?

Timothy Clark, Jane S. Murray, Pat Lane, Peter Politzer

Journal:

Journal of Molecular Modeling

Year:

2008

Language:

english

File:

PDF, 386 KB

english, 2008

3

σ-hole bonding between like atoms; a fallacy of atomic charges

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

Journal:

Journal of Molecular Modeling

Year:

2008

Language:

english

File:

PDF, 248 KB

english, 2008

4

A dynamic view of enzyme catalysis

Aurora Jiménez, Pere Clapés, Ramon Crehuet

Journal:

Journal of Molecular Modeling

Year:

2008

Language:

english

File:

PDF, 403 KB

english, 2008

5

The molecular structure of a curl-shaped retinal isomer

Robert Send, Dage Sundholm

Journal:

Journal of Molecular Modeling

Year:

2008

Language:

english

File:

PDF, 316 KB

english, 2008

6

Comparison of the electronic properties, and thermodynamic and kinetic parameters of the aquation of selected platinum(II) derivatives with their anticancer IC50indexes

Ondřej Bradáč, Tomáš Zimmermann, Jaroslav V. Burda

Journal:

Journal of Molecular Modeling

Year:

2008

Language:

english

File:

PDF, 408 KB

english, 2008

7

Ab initio multireference study of Hetero-Diels-Alder reaction of buta-1,3-diene with alkyl glyoxylates

Borys Szefczyk, Tadeusz Andruniów, W. Andrzej Sokalski

Journal:

Journal of Molecular Modeling

Year:

2008

Language:

english

File:

PDF, 250 KB

english, 2008

8

Elongation cutoff technique: low-order scaling SCF method

Jacek Korchowiec, Jakub Lewandowski

Journal:

Journal of Molecular Modeling

Year:

2008

Language:

english

File:

PDF, 678 KB

english, 2008

9

Two C-terminal ankyrin repeats form the minimal stable unit of the ankyrin repeat protein p18INK4c

Petr Sklenovský, Pavel Banáš, Michal Otyepka

Journal:

Journal of Molecular Modeling

Year:

2008

Language:

english

File:

PDF, 806 KB

english, 2008

10

Automated conformational energy fitting for force-field development

Olgun Guvench, Alexander D. MacKerell

Journal:

Journal of Molecular Modeling

Year:

2008

Language:

english

File:

PDF, 356 KB

english, 2008

11

Blue shiftsvsred shifts in σ-hole bonding

Jane S. Murray, Monica C. Concha, Pat Lane, Pavel Hobza, Peter Politzer

Journal:

Journal of Molecular Modeling

Year:

2008

Language:

english

File:

PDF, 177 KB

english, 2008

12

Regulatory phosphorylation of cyclin-dependent kinase 2: insights from molecular dynamics simulations

Iveta Bártová, Jaroslav Koča, Michal Otyepka

Journal:

Journal of Molecular Modeling

Year:

2008

Language:

english

File:

PDF, 266 KB

english, 2008

13

A reexamination of the propensities of amino acids towards a particular secondary structure: classification of amino acids based on their chemical structure

Saša N. Malkov, Miodrag V. Živković, Miloš V. Beljanski, Michael B. Hall, Snežana D. Zarić

Journal:

Journal of Molecular Modeling

Year:

2008

Language:

english

File:

PDF, 158 KB

english, 2008

14

International workshop on “Modeling Interaction in Biomolecules III”, held in Prague September 8th–13th, 2007

Jaroslav V. Burda, Andrzej W. Sokalski, Jerzy Leszczynski

Journal:

Journal of Molecular Modeling

Year:

2008

Language:

english

File:

PDF, 42 KB

english, 2008

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