Volume 2, Issue 1

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March 2010

Special Issue: Quantum Mechanical Modeling of Biological Systems

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11 articles in this issue

Editorial: Special issue on quantum mechanical modeling of biological systems
Jean-Philip Piquemal
Dennis Salahub
EditorialNotes 28 January 2010 Pages: 1 - 2
Study of the docking of competitive inhibitors at a model of tyrosinase active site: Insights from joint broken-symmetry/spin-flip DFT computations and ELF topological analysis
A. de la Lande
J. Maddaluno
J. -P. Piquemal
OriginalPaper 28 January 2010 Pages: 3 - 11
Na⁺, K⁺ and Tl⁺ hydration from QM/MM computations and MD simulations with a polarizable force field
Bogdan B. Lev
Dennis R. Salahub
Sergei Yu Noskov
OriginalPaper 28 January 2010 Pages: 12 - 20
Estimates of ligand-binding affinities supported by quantum mechanical methods
Pär Söderhjelm
Jacob Kongsted
Ulf Ryde
OriginalPaper 28 January 2010 Pages: 21 - 37
Effect of the Enhanced Cyan Fluorescent Protein framework on the UV/visible absorption spectra of some chromophores
Adèle D. Laurent
Xavier Assfeld
OriginalPaper 28 January 2010 Pages: 38 - 47
Looking for homochirality in the inter-stellar medium
G. Marloie
M. Lattelais
Y. Ellinger
OriginalPaper 28 January 2010 Pages: 48 - 56
On the metal ion (Zn²⁺, Cu²⁺) coordination with beta-amyloid peptide: DFT computational study
T. Marino
N. Russo
M. Pavelka
OriginalPaper 28 January 2010 Pages: 57 - 69
DFT study of a model system for the dealkylation step catalyzed by AlkB
G. Andrés Cisneros
OriginalPaper 28 January 2010 Pages: 70 - 77
Computer simulations of quantum tunnelling in enzyme-catalysed hydrogen transfer reactions
Kara E. Ranaghan
Adrian J. Mulholland
OriginalPaper 28 January 2010 Pages: 78 - 97
Cisplatin interaction with amino acids cysteine and methionine from gas phase to solutions with constant pH
Tomáš Zimmermann
Jaroslav V. Burda
OriginalPaper 28 January 2010 Pages: 98 - 114
Theoretical QM/MM studies of enzymatic pericyclic reactions
S. Martí
J. Andrés
J. Bertrán
OriginalPaper 28 January 2010 Pages: 115 - 131

Volume 2, Issue 1

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