Volume 15, Issue 6

Search all Journal of Molecular Modeling articles

June 2009

Special Issue

Issue Editors:

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

25 articles in this issue

International conference: Modeling & Design of Molecular Materials - MDMM 2008 (23–28 June 2008, Piechowice, Poland)
W. Andrzej Sokalski
Jarosław V. Burda
Jerzy Leszczyński
Editorial 24 March 2009 Pages: 565 - 565
First principles calculations on the influence of water-filled cavities on the electronic structure of Prussian Blue
Jacek C. Wojdeł
Original Paper 12 December 2008 Pages: 567 - 572
Adsorption into the MFI zeolite of aromatic molecule of biological relevance. Investigations by Monte Carlo simulations
Pascal Boulet
L. Narasimhan
Renaud Denoyel
Original Paper 08 January 2009 Pages: 573 - 579
Linear and nonlinear optical properties of azobenzene derivatives
P. Krawczyk
A. Kaczmarek
P. Cysewski
Original Paper 14 January 2009 Pages: 581 - 590
kNNsim: k-Nearest neighbors similarity with genetic algorithm features optimization enhances the prediction of activity classes for small molecules
Dariusz Plewczynski
Original Paper 29 July 2008 Pages: 591 - 596
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
Piotr Cysewski
Original Paper 28 November 2008 Pages: 597 - 606
Structural and energetic heterogeneities of canonical and oxidized central guanine triad of B-DNA telomeric fragments
Piotr Cysewski
Przemysław Czeleń
Original Paper 09 January 2009 Pages: 607 - 613
How does modification of adenine by hydroxyl radical influence the stability and the nature of stacking interactions in adenine-cytosine complex?
Żaneta Czyżnikowska
Original Paper 07 February 2009 Pages: 615 - 622
Design of laser pulses for selective vibrational excitation of the N6-H bond of adenine and adenine-thymine base pair using optimal control theory
Sitansh Sharma
Purshotam Sharma
Gabriel G. Balint-Kurti
Original Paper 05 December 2008 Pages: 623 - 631
Modeling the noncovalent interactions at the metabolite binding site in purine riboswitches
Purshotam Sharma
Sitansh Sharma
Abhijit Mitra
Original Paper 10 January 2009 Pages: 633 - 649
Theoretical study of spin-spin coupling across the hydrogen (O-H⋯N) bond in adenosine derivatives
Marek Doskocz
Agnieszka Strupińska
Paweł Kafarski
Original Paper 24 February 2009 Pages: 651 - 658
In silico approach to cisplatin toxicity. Quantum chemical studies on platinum(II)–cysteine systems
Henryk Chojnacki
Janina Kuduk-Jaworska
Jerzy J. Jański
Original Paper 17 February 2009 Pages: 659 - 664
Search for inhibitors of AminoAcyl-tRNA synthases by virtual click chemistry
Marcin Hoffmann
Mieczyslaw Torchala
Original Paper 02 December 2008 Pages: 665 - 672
Importance of oligomerisation on Pseudomonas aeruginosaLectin-II binding affinity. In silico and in vitro mutagenesis
Michaela Wimmerová
Navnit Kumar Mishra
Jaroslav Koča
OriginalPaper 11 March 2009 Pages: 673 - 679
The structure of polymer chains in confinement. A Monte Carlo study
Piotr Romiszowski
Andrzej Sikorski
Original Paper 05 March 2009 Pages: 681 - 686
Higher order multipole moments for molecular dynamics simulations
Nuria Plattner
Markus Meuwly
Original Paper 05 March 2009 Pages: 687 - 694
Meta-basic estimates the size of druggable human genome
Dariusz Plewczynski
Leszek Rychlewski
Original Paper 29 July 2008 Pages: 695 - 699
Analysis of diatomic bond dissociation and formation in terms of the reaction force and the position-dependent reaction force constant
Jane S. Murray
Alejandro Toro-Labbé
Peter Politzer
Original Paper 04 December 2008 Pages: 701 - 706
The reaction force and the transition region of a reaction
Alejandro Toro-Labbé
Soledad Gutiérrez-Oliva
Peter Politzer
Original Paper 16 December 2008 Pages: 707 - 710
Accurate micro- and macro- gas phase basicities of hydroxyl-radical-modified pyrimidines estimated by advanced quantum chemistry methods
Piotr Cysewski
Katarzyna Kozłowska
Beata Szefler
Original Paper 17 December 2008 Pages: 711 - 722
Expansion of the σ-hole concept
Jane S. Murray
Pat Lane
Peter Politzer
Original Paper 11 December 2008 Pages: 723 - 729
Solvent impact on the aromaticity of benzene analogues: implicit versus explicit solvent approach
Piotr Cysewski
Beata Szefler
Katarzyna Kozłowska
Original Paper 09 January 2009 Pages: 731 - 738
Properties and applications of the average interparticle distance
J. W. Hollett
R. A. Poirier
Original Paper 17 December 2008 Pages: 739 - 745
Detection of symmetrical decomposition of molecules—isotopomeric analysis of the M/2 clusters
Andrzej J. Gorączko
Katarzyna Szewczykowska
Original Paper 25 March 2009 Pages: 747 - 758
Prediction of the doubly charged ion pattern by modelling the high- and low-resolution mass spectra of isotopomeric forms
Andrzej J. Gorączko
Original Paper 11 March 2009 Pages: 759 - 764

Volume 15, Issue 6

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

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

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

Linear and nonlinear optical properties of azobenzene derivatives

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

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

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

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

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

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

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

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

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

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

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

Higher order multipole moments for molecular dynamics simulations

Meta-basic estimates the size of druggable human genome

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

The reaction force and the transition region of a reaction

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

Expansion of the σ-hole concept

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

Properties and applications of the average interparticle distance

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

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

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