molecular simulation 南开大学 ppt南开大学分子模拟课件,欢迎大家下载 [ Last edited by lichao5263 on 2011-11-4 at 14:57 ]回复此楼» 收录本帖的淘帖专辑推荐资源收集 多孔材料 分子动力学第一性原理 MEMS与传统机械 drug design MS资料 谁的三分之一年 药物设计、筛选 课件» 本帖已获得的红花(最新10...
http://itcc.nju.edu/~haibo/MD.htm《计算化学2-分子模拟》1Dynamics•Quantumdynamics ℏ Ψ Ψ•Classicalmoleculardynamic..
Chara O, Grigera JR, McCarthy AN (2007) Studying the unfolding kinetics of proteins under pressure using long molecular dynamic simulation runs. J Biol Phys 33(5–6):515–522 Article CAS Google Scholar Silva JL, Foguel D, Da Poian AT, Prevelige PE (1996) The use of hydrostatic pressur...
We explored the interaction between PPTI and ShaKv1.1 potassium channel by successive application of protein-protein docking and molecular dynamic simulation. The analysis of the complexes revealed that the Lys5 residue of PPTI plugged its side chain into the channel selectivity filter. Molecular ...
Material properties of the cross-linked epoxy resin compound predicted by molecular dynamics simulation. Polymer 2007, 48, 2174–2178. [CrossRef] 30. Zhang, X.; Wen, H.; Wu, Y. Computational Thermomechanical Properties of Silica-Epoxy Nanocomposites by Molecular Dynamic Sim...
the experimental results on the impact resistance of amorphous alloys to that of the MD simulations, providing a method for bridging the gap in comparing the dynamic behavior of amorphous alloys at various scales and a guideline for the fabrication of new amorphous alloy materials with extraordinary...
1a). Transport across the IE membrane is mediated by a diverse set of proteins (for example, TGD-1, PPT, TPT, NNT)2, whereas the OE membrane was initially considered to be a permeable sieve that cannot form a barrier for small molecules3. This view was questioned by the finding that ...
Understanding Molecular simulation- From algorithms to application. By Daan Frenkel and Berend Smit Molecular simulation2012-05-28 上传大小:31.00MB 所需:50积分/C币 极简创意PPT时间轴模板.pptx 图表分类ppt 上传者:qq_62634009时间:2025-01-10
In detail, 2-OH and 3-OH of residue M were stabilized by hydrogen bonds with Asn362, observed for the 73% of the simulation time. This was in agreement with the NMR results given the significant contribution to the interaction of M in the NMR studies. Moreover, the residue Asn362 also...
The secondary structure of the peanut conglutin isoforms is not affected by digestion and molecular dynamic simulation reveals conformationally stable structures of DRPs. Far UV Circular dichroism (CD) spectra were acquired at pH 8 and pH 1.2, at 37 °C, in order to gain better ...