Molecular Simulation, Volume 42, Issue 12 (2016)

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Molecular Simulation, Volume 42, Issue 12 (2016)

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Article
Structure-based exploration of sevoflurane binding sites in cognition-related synaptotagmin-1
Dengxin Zhang, Min Yan, Lina Yu, Fengjiang Zhang & Yong Ji
Pages: 948-954
Published online: 28 Jan 2016
AbstractforStructure-based exploration of sevoflurane binding sites in cognition-related synaptotagmin-1 | Full Text | References | PDF (2.8 MB)
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Article
Thermodynamics, morphology, and kinetics of early-stage self-assembly of π-conjugated oligopeptides
Bryce A. Thurston, John D. Tovar & Andrew L. Ferguson
Pages: 955-975
Published online: 22 Mar 2016
AbstractforThermodynamics, morphology, and kinetics of early-stage self-assembly of π-conjugated oligopeptides | Full Text | References | PDF (3.3 MB) | Supplemental
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Article
Prediction of electrocatalytic activity of some nitrogen-doped polyaromatic hydrocarbons by molecular modelling
F. J. Owens
Pages: 976-980
Published online: 05 Feb 2016
AbstractforPrediction of electrocatalytic activity of some nitrogen-doped polyaromatic hydrocarbons by molecular modelling | Full Text | References | PDF (2 MB)
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Article
M2X (M= Li, Na; X= F, Cl): the smallest superalkali clusters with significant NLO responses and electride characteristics
Ambrish Kumar Srivastava & Neeraj Misra
Pages: 981-985
Published online: 13 Apr 2016
AbstractforM2X (M= Li, Na; X= F, Cl): the smallest superalkali clusters with significant NLO responses and electride characteristics | Full Text | References | PDF (646.8 KB)
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Article
A DFT study of the effect of NNN Al atom on strength of Brönsted acid sites of HY zeolite
Zhou-sheng Mo, Qiang Li, Yu-cai Qin, Lin-hai Duan, Xiao-tong Zhang & Li-juan Song
Pages: 986-992
Published online: 20 Apr 2016
AbstractforA DFT study of the effect of NNN Al atom on strength of Brönsted acid sites of HY zeolite | Full Text | References | PDF (850.3 KB)
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Article
Development of a grand canonical-kinetic Monte Carlo scheme for simulation of mixtures
Shiliang (Johnathan) Tan, D. D. Do & D. Nicholson
Pages: 993-1000
Published online: 11 May 2016
AbstractforDevelopment of a grand canonical-kinetic Monte Carlo scheme for simulation of mixtures | Full Text | References | PDF (1 MB)
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Article
To keep or not to keep? the question of crystallographic waters for enzyme simulations in organic solvent
Jayangika N. Dahanayake, Devaki N. Gautam, Rajni Verma & Katie R. Mitchell-Koch
Pages: 1001-1013
Published online: 22 Mar 2016
AbstractforTo keep or not to keep? the question of crystallographic waters for enzyme simulations in organic solvent | Full Text | References | PDF (1.7 MB) | Supplemental
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Article
Methane hydrate: shifting the coexistence temperature to higher temperatures with an external electric field
D.P. Luis, J. López-Lemus, M. Ll. Maspoch, E.A. Franco-Urquiza & H. Saint-Martin
Pages: 1014-1023
Published online: 25 May 2016
AbstractforMethane hydrate: shifting the coexistence temperature to higher temperatures with an external electric field | Full Text | References | PDF (2 MB)
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Article
Insight into the key active sites of afChiA1 based on molecular dynamics simulations and free energy calculations
Xiao D. Niu, Zhuo Lv, Xin R. Zhou & Hong S. Wang
Pages: 1024-1028
Published online: 25 May 2016
AbstractforInsight into the key active sites of afChiA1 based on molecular dynamics simulations and free energy calculations | Full Text | References | PDF (1.4 MB)
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Article
Analysis of welding Au nanowires into T junctions
Cheng-Da Wu, Te-Hua Fang & Jhih-Wei Hsiao
Pages: 1029-1034
Published online: 25 May 2016
AbstractforAnalysis of welding Au nanowires into T junctions | Full Text | References | PDF (1.4 MB)
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Article
Tuning the electronic and photophysical properties of platinum(II) complexes through ancillary ligand modification: a theoretical study
Junhong Du, Yafei Luo, Xiaohua Xie, Wuhong Hu & Wei Shen
Pages: 1035-1041
Published online: 25 May 2016
AbstractforTuning the electronic and photophysical properties of platinum(II) complexes through ancillary ligand modification: a theoretical study | Full Text | References | PDF (959.9 KB) | Supplemental
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