Thermodynamics-based methods, including molecular dynamics (MD) simulations, enable our understanding of protein's conformational detail at the atomic level. Proteins are flexible molecules. MD simulation provides information about the dynamic perturbations that occur in a protein or protein–ligand complex...
分子动力学模拟(Molecular dynamics simulation)简称为MD模拟,其基本模拟过程是在一定系综及已知分子位能函数的条件下, … emuch.net|基于74个网页 2. 分子动力模拟 其利用分子动力模拟(Molecular Dynamics Simulation)的技巧,从微观粒子间之运动行为了解其微观的释放行为并探讨释放 … ...
P.vii. science has its fashions, just as do literature and music and architecture. P11 Using computer simulation to map out a phase diagram for a model of methane(or whatever), merely to test how realistic the model may be, is to misunderstand and underutilize the power of simulation 这本...
MOLECULAR DYNAMICS SIMULATION分子动力学模拟
Wiley (全网免费下载) Wiley dx.doi.org ResearchGate deepdyve.com 查看更多 相似文献 引证文献Molecular dynamics simulation, elementary methods. ByJ. M. Haile, Wiley, Chichester 1992, 489 pp., hardcover, 47.50, ISBN 0‐471‐81966‐2 WB Paul - 《Advanced Materials》 被引量: 0发表: 1993年 Trans...
Molecular dynamics has evolved from a niche method mainly applicable to model systems into a cornerstone in molecular biology. It provides us with a powerful toolbox that enables us to follow and understand structure and dynamics with extreme detail—literally on scales where individual atoms can be...
► Molecular dynamics simulation of liquid-condensed–liquid-expanded phase transitions. ► Liquid-condensed phase forms via nucleation and growth. ► Disordering transition occurs by melting originating at defects. ► SP-B1–25 aggregates in the liquid-expanded phase and nucleates disorder in ...
Conformational searches by molecular dynamics and different types of Monte Carlo or build-up methods usually aim to find the lowest-energy conformation. Ho... R Abagyan,P Argos - 《Journal of Molecular Biology》 被引量: 370发表: 1992年 Molecular dynamics simulation with a continuum electrostatic...
Icosahedralmedium-rangeorderformedinMg70Zn30metallicglass:alarger-scalemoleculardynamicssimulation∗ HouZhao-Yang(侯兆阳)a)†,LiuRang-Su(刘让苏)b), TianZe-An(田泽安)b),andWangJin-Guo(王晋国)a)a)CollegeofScience,XidianUniversity,Xi’an710071,Chinab)SchoolofPhysicsandMicroelectronicsScience,HunanUni...
and electrode-electrolyte interfaces in energy storage devices. In the earlier part of my career, I extensively developed and applied new methods to study quantum and electron transfer dynamics in condensed phase systems-much of this work was based on the Feynman path integral description of quantum...