Molecular Simulation, Volume 36, Issue 12 (2010)

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Molecular Simulation, Volume 36, Issue 12 (2010)

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Original Articles

Article
DEVS modelling and simulation of the cellular metabolism by mitochondria
Gabriel Wainer & Roxana Djafarzadeh
Pages: 907-928
Published online: 03 Nov 2010
AbstractforDEVS modelling and simulation of the cellular metabolism by mitochondria | Full Text | References | PDF (2.8 MB)
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Article
Theoretical studies on the interaction of guanine riboswitch with guanine and its closest analogues
Baoping Ling, Rui Zhang, Zhiguo Wang, Lihua Dong, Yongjun Liu, Changqiao Zhang & Chengbu Liu
Pages: 929-938
Published online: 02 Nov 2010
AbstractforTheoretical studies on the interaction of guanine riboswitch with guanine and its closest analogues | Full Text | References | PDF (1.3 MB)
  • 106 Views
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Article
Chemometric modelling of antimalarial activity of aryltriazolylhydroxamates
Probir Kumar Ojha & Kunal Roy
Pages: 939-952
Published online: 02 Nov 2010
AbstractforChemometric modelling of antimalarial activity of aryltriazolylhydroxamates | Full Text | References | PDF (171.2 KB)
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Article
PLS and N-PLS-based MIA-QSTR modelling of the acute toxicities of phenylsulphonyl carboxylates to Vibrio fischeri
Mohammad Goodarzi & Matheus P. Freitas
Pages: 953-959
Published online: 02 Nov 2010
AbstractforPLS and N-PLS-based MIA-QSTR modelling of the acute toxicities of phenylsulphonyl carboxylates to Vibrio fischeri | Full Text | References | PDF (216.9 KB)
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Article
A theoretical study of cooperative and anticooperative effects on hydrogen-bonded clusters of water and the cyanuric acid
Abedien Zabardasti, Ali Kakanejadi, Fatemeh Ghenaatian & Zeinab Bigleri
Pages: 960-968
Published online: 04 Nov 2010
AbstractforA theoretical study of cooperative and anticooperative effects on hydrogen-bonded clusters of water and the cyanuric acid | Full Text | References | PDF (351 KB)
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Article
FT-IR, FT-Raman and UV–vis spectra and quantum chemical investigation of trimetazidine
R. Meenakshi, Lakshmi Jagannathan, S. Gunasekaran & S. Srinivasan
Pages: 969-977
Published online: 04 Nov 2010
AbstractforFT-IR, FT-Raman and UV–vis spectra and quantum chemical investigation of trimetazidine | Full Text | References | PDF (170.2 KB)
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Article
Kinetic and thermodynamic study of the substituent effect on the amino-Claisen rearrangement of para-substituted N-allyl-N-arylamine: a Hammett study via DFT
S.R. Emamian, M. Aghaie, M.R. Zardoost, E. Zahedi & K. Zare
Pages: 978-985
Published online: 04 Nov 2010
AbstractforKinetic and thermodynamic study of the substituent effect on the amino-Claisen rearrangement of para-substituted N-allyl-N-arylamine: a Hammett study via DFT | Full Text | References | PDF (211.8 KB)
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Article
Cage opening and fragmentation of C60 fullerene induced by an ultrashort laser pulse
Hong Tang, Hongjian Li, Yusheng Dou & Weihai Fang
Pages: 986-991
Published online: 03 Nov 2010
AbstractforCage opening and fragmentation of C60 fullerene induced by an ultrashort laser pulse | Full Text | References | PDF (364.9 KB)
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Article
Polymers of intrinsic microporosity for gas permeation: a molecular simulation study
Weijie Fang, Liling Zhang & Jianwen Jiang
Pages: 992-1003
Published online: 05 Nov 2010
AbstractforPolymers of intrinsic microporosity for gas permeation: a molecular simulation study | Full Text | References | PDF (473 KB)
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Article
Si/Al and metal loading effects on the templated synthesis of Ni nanowires in CAN and MOR zeolite frameworks
Javier A. Huertas-Miranda & María M. Martínez-Iñesta
Pages: 1004-1012
Published online: 04 Nov 2010
AbstractforSi/Al and metal loading effects on the templated synthesis of Ni nanowires in CAN and MOR zeolite frameworks | Full Text | References | PDF (4.6 MB)
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