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Multiscale QM/MM Molecular Dynamics Study on the First Steps of Guanine-Damage by Free Hydroxyl Radicals in Solution
Multiscale QM/MM Molecular Dynamics the First Steps Guanine-Damage Free Hydroxyl Radicals Solution
2012/2/28
Understanding the damage of DNA bases from hydrogen abstraction by free OH radicals is of particular importance to reveal the effect of hydroxyl radicals produced by the secondary effect of radiation....
Multiscale QM/MM Molecular Dynamics Study on the First Steps of Guanine-Damage by Free Hydroxyl Radicals in Solution
Multiscale QM/MM Molecular Dynamics Study First Steps Guanine-Damage Free Hydroxyl Radicals Solution
2012/2/29
Understanding the damage of DNA bases from hydrogen abstraction by free OH radicals is of particular importance to reveal the effect of hydroxyl radicals produced by the secondary effect of radiation....
Molecular Dynamics Study of Gases H2, D2 and
T2
molecular dynamics simulation
equation of state hydrogen and its isotope gases interaction
potential isotope mass effect
2007/8/15
2002Vol.37No.2pp.225-230DOI:
Molecular Dynamics Study of Gases H2, D2 and
T2
YANG Chuan-Lu,1 ZHU Zheng-He,2 WANG Rong,2 ZHANG Zhi-Hong,1 REN Ting-Qi,1 WANG Ming-Da,3 ZHANG Yong-M...
Molecular Dynamics Study of Effects of Si-Doping Upon
Structure and Mechanical Properties of Carbon Nanotube
molecular dynamics simulation carbon nanotubes Young's modulus Si-doping
2007/8/15
2006Vol.45No.4pp.741-744DOI:
Molecular Dynamics Study of Effects of Si-Doping Upon
Structure and Mechanical Properties of Carbon Nanotube
SONG Hai-Yang, SUN He-Ming, and ZHANG Guo...
A Size Effect in Grain Boundary Migration: A Molecular Dynamics Study of Bicrystal Thin Films
2007/7/28
期刊信息
篇名
A Size Effect in Grain Boundary Migration: A Molecular Dynamics Study of Bicrystal Thin Films
语种
英文
撰写或编译
撰写
作者
周浪,张豪,D. Srolovitz
第一作者单位
南昌大学,美国普林斯顿大学
刊物名称
Acta Materialia,53. 5273～5279,2005....
Molecular Dynamics Study of Thermal Properties of Intermetallic Alloys
Molecular dynamics Sutton-Chen potential intermetallic alloys thermophysical properties
2010/4/9
Molecular dynamics simulations of bulk copper, gold pure metals and their ordered intermetallics alloys of Cu3Au(L12) and CuAu3(L12) have been carried out between above 0 K and below the their melting...
A Molecular Dynamics Study of the Static Structure, Thermodynamic and Transport Properties of Liquid Iron Using the Modified Analytic Embedded Atom Method
liquid iron modified analytic embedded atom method molecular dynamics
2010/4/9
Using the modified analytic embedded atom method (MAEAM), we have carried out molecular dynamics (MD) simulation to compute structure,thermodynamic and transport properties of liquid iron. The Foiles ...
Interaction Potential for InSb: A Molecular Dynamics Study
Interaction Potential InSb A Molecular Dynamics Study
2010/10/19
Molecular dynamics simulation was used to study structural and dynamical properties of InSb. The effective potential takes into account two and three-body interactions, considering atomic-size effects...
Structure and dynamics of protonated Mg2SiO4: An ab-initio molecular dynamics study
Structure protonated Mg2SiO4 ab-initio molecular dynamics study
2012/4/6
WestudiedstructuralanddynamicalpropertiesofH absorbedinMg SiO byab-initiomoleculardynamics.We?rstcalculatedthe T 0equationofstateofpureforsteriteasafunctionofpressure,andwedeterminedtherelativestabili...