Molecular Simulation, Volume 40, Issue 6 (2014)

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Molecular Simulation, Volume 40, Issue 6 (2014)

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Articles

Article
On the structure of molecularly imprinted polymers by modifying charge on functional groups through molecular dynamics simulations
Donghua Luo, Zhijian Zhao, Li Zhang, Qi Wang & Jin Wang
Pages: 431-438
Published online: 23 Jul 2013
AbstractforOn the structure of molecularly imprinted polymers by modifying charge on functional groups through molecular dynamics simulations | Full Text | References | PDF (167.9 KB)
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Article
The effects of electron-acceptor strength and donor-to-acceptor ratio on the electronic properties of thieno[3,2-b]thiophene-based donor–acceptor copolymers
Yangwu Fu, Xiang Wang, Mingjun Chen & Wei Shen
Pages: 439-448
Published online: 23 Jul 2013
AbstractforThe effects of electron-acceptor strength and donor-to-acceptor ratio on the electronic properties of thieno[3,2-b]thiophene-based donor–acceptor copolymers | Full Text | References | PDF (304.7 KB)
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Article
Self-assembly of two-patch particles in solution: a Brownian dynamics simulation study
Yang Li, You-Liang Zhu, Yan-Chun Li, Hu-Jun Qian & Chia-Chung Sun
Pages: 449-457
Published online: 29 Jul 2013
AbstractforSelf-assembly of two-patch particles in solution: a Brownian dynamics simulation study | Full Text | References | PDF (596.3 KB)
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Article
Wetting transition of nanodroplets of water on textured surfaces: a molecular dynamics study
Sandip Khan & Jayant K. Singh
Pages: 458-468
Published online: 24 Jul 2013
AbstractforWetting transition of nanodroplets of water on textured surfaces: a molecular dynamics study | Full Text | References | PDF (477.3 KB)
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Article
Investigation into mechanism of orotidine 5′-monophosphate decarboxylase enzyme by MM-PBSA/MM-GBSA and molecular docking
Shirin Jamshidi, Hashem Rafii-Tabar & Seifollah Jalili
Pages: 469-476
Published online: 23 Jul 2013
AbstractforInvestigation into mechanism of orotidine 5′-monophosphate decarboxylase enzyme by MM-PBSA/MM-GBSA and molecular docking | Full Text | References | PDF (279.3 KB)
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Article
Reactivity of δ-substituted α,β-unsaturated cyclic lactones with antileishmanial activity
Wilson Cardona, Doris Guerra & Albeiro Restrepo
Pages: 477-484
Published online: 18 Oct 2013
AbstractforReactivity of δ-substituted α,β-unsaturated cyclic lactones with antileishmanial activity | Full Text | References | PDF (163.4 KB)
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Article
Prediction of hydrogen-bonding networks around tyrosyl radical in P. eryngii versatile peroxidase W164Y variants: a QM/MM MD study
Caterina Bernini, Rebecca Pogni, Riccardo Basosi & Adalgisa Sinicropi
Pages: 485-490
Published online: 06 Aug 2013
AbstractforPrediction of hydrogen-bonding networks around tyrosyl radical in P. eryngii versatile peroxidase W164Y variants: a QM/MM MD study | Full Text | References | PDF (397.6 KB)
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Article
An improved approach for predicting the density of azido compounds
Junqing Yang, Guixiang Wang, Fang Wang & Xuedong Gong
Pages: 491-497
Published online: 06 Aug 2013
AbstractforAn improved approach for predicting the density of azido compounds | Full Text | References | PDF (131.3 KB) | Supplemental
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Article
Evaluation of the protein interfaces that form an intermolecular four-helix bundle as studied by computer simulation
Masaki Fukuda, Yu Komatsu, Hironao Yamada, Ryota Morikawa, Takeshi Miyakawa, Masako Takasu, Satoshi Akanuma & Akihiko Yamagishi
Pages: 498-503
Published online: 05 Sep 2013
AbstractforEvaluation of the protein interfaces that form an intermolecular four-helix bundle as studied by computer simulation | Full Text | References | PDF (282.1 KB)
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Article
Molecular dynamics study on the stability of wild-type and the R220K mutant of human prion protein
Xin Chen, Shuyan Zhu, Shoubin Wang, Dagang Yang & Jinglai Zhang
Pages: 504-513
Published online: 09 Aug 2013
AbstractforMolecular dynamics study on the stability of wild-type and the R220K mutant of human prion protein | Full Text | References | PDF (623 KB)
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