Volume 14, Issue 8

Search all Journal of Molecular Modeling articles

August 2008

Special Issue

Issue Editors:

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

14 articles in this issue

International workshop on “Modeling Interaction in Biomolecules III”, held in Prague September 8th–13th, 2007
Jaroslav V. Burda
Andrzej W. Sokalski
Jerzy Leszczynski
Editorial 19 June 2008 Pages: 649 - 649
Elongation cutoff technique: low-order scaling SCF method
Jacek Korchowiec
Jakub Lewandowski
Original Paper 02 April 2008 Pages: 651 - 658
σ-hole bonding between like atoms; a fallacy of atomic charges
Peter Politzer
Jane S. Murray
Monica C. Concha
Original Paper 04 March 2008 Pages: 659 - 665
Automated conformational energy fitting for force-field development
Olgun Guvench
Alexander D. MacKerell Jr.
Original Paper 06 May 2008 Pages: 667 - 679
Applications of natural orbitals for chemical valence in a description of bonding in conjugated molecules
Mariusz Mitoraj
Artur Michalak
Original Paper 16 February 2008 Pages: 681 - 687
Why are dimethyl sulfoxide and dimethyl sulfone such good solvents?
Timothy Clark
Jane S. Murray
Peter Politzer
Original Paper 06 May 2008 Pages: 689 - 697
Blue shifts vs red shifts in σ-hole bonding
Jane S. Murray
Monica C. Concha
Peter Politzer
Original Paper 26 April 2008 Pages: 699 - 704
Comparison of the electronic properties, and thermodynamic and kinetic parameters of the aquation of selected platinum(II) derivatives with their anticancer IC₅₀ indexes
Ondřej Bradáč
Tomáš Zimmermann
Jaroslav V. Burda
Original Paper 06 March 2008 Pages: 705 - 716
The molecular structure of a curl-shaped retinal isomer
Robert Send
Dage Sundholm
Original Paper 20 March 2008 Pages: 717 - 726
Ab initio multireference study of Hetero-Diels-Alder reaction of buta-1,3-diene with alkyl glyoxylates
Borys Szefczyk
Tadeusz Andruniów
W. Andrzej Sokalski
Original Paper 11 March 2008 Pages: 727 - 733
A dynamic view of enzyme catalysis
Aurora Jiménez
Pere Clapés
Ramon Crehuet
Original Paper 06 March 2008 Pages: 735 - 746
Two C-terminal ankyrin repeats form the minimal stable unit of the ankyrin repeat protein p18^INK4c
Petr Sklenovský
Pavel Banáš
Michal Otyepka
Original Paper 15 May 2008 Pages: 747 - 759
Regulatory phosphorylation of cyclin-dependent kinase 2: insights from molecular dynamics simulations
Iveta Bártová
Jaroslav Koča
Michal Otyepka
Original Paper 10 May 2008 Pages: 761 - 768
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
Snežana D. Zarić
Original Paper 27 May 2008 Pages: 769 - 775

Volume 14, Issue 8

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