• 不 限
  • 期刊论文
  • 硕博论文
  • 会议论文
  • 报 纸
  • 英文论文
  2. 您的位置
  3. 首页
  4. 会议论文
  5. An Efficient Strategy for the Calculation of Solvation Free Energies at QM/MM Level

An Efficient Strategy for the Calculation of Solvation Free Energies at QM/MM Level

来源 :第十三届全国量子化学会议 | 被引量 : 0次 | 上传用户：zjj008
【摘 要】
：
　　The partition of solute molecules between immiscible solvents with significantly different polarities is of great importance.The polarization between the so
【作 者】
：
MeitingWang[1]PengfeiLi[1]XiangyuJia[1]WeiLiu[1]YihanShao[2]BernardR.Brooks[3]YeMei[4] 
【机 构】
：
State Key Laboratory of Precision Spectroscopy,School of Physics and Materials Science,East China No
【出 处】
：
第十三届全国量子化学会议
【发表日期】
：
2017年期
下载到本地 , 更方便阅读
下载此文 赞助VIP
声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架
论文部分内容阅读
　　The partition of solute molecules between immiscible solvents with significantly different polarities is of great importance.The polarization between the solute and solvent molecules plays an essential role in determining the solubilities in different solvents,which makes the computational studies utilizing molecular mechani cs(MM)rather difficult.
其他文献
Rhodium-baesd Artificial Imine Reductase:Mechanism and Molecular Design
　　Artificial metalloenzyme has both activity of transition metal catalysts and selectivity of enzymes,so research of artificial metalloenzyme has become a new
会议
Simulation of the structure of histidine intercalated hydrotalcite-montmorillonite complex
　　Hydrotalcite and montmorillonite are widely used as catalysts and carriers in the field of petrochemical engineering.A novel complex material is introduced
会议
Theoretical Studies of Isolated Single-Atom Pd Sites in Intermetallic Nanostructures for Catalytic S
　　Improving the catalytic selectivity of Pd catalysts is of key importance for various industrial processes.Given the unique properties of single-atom catalys
会议
Theoretical Studies on the Thermodynamic Properties and Detonation Performance of 19-Fluoro-9,10,20,
　　The B3LYP/6-31+G(d)method of density functional theory(DFT)was used to study thermodynamic properties.The heat of formation(HOF)and calculated density were
会议
Stationary state distribution and efficiency analysis of Langevin dynamics in physical and unphysica
　　Langevin dynamics is a typical thermostat for canonical MD simulations.Various schemes may be proposed for numerical integration of the Langevin equation.Ac
会议
Study of Path Integral Liouville Dynamics
会议
Theoretical investigation of the interaction between bismuth ion and H2O/CO2 molecules
　　Quantum chemical method has been employed to study the interaction between bismuth ion and H2O/CO2 molecules on B3LYP level in the reaction system of the Bi
会议
A unified thermostat scheme for efficient configurational sampling for classical/quantum canonical e
　　We show a unified second-order scheme for constructing simple,robust and accurate algorithms for typical thermostats for configurational sampling for the ca
会议
Convergence of high order perturbative expansions in open system quantum dynamics
会议
A semiclassical study on quantum dynamical effects in Raman spectra of liquid water
　　Liquid water is of great interest due to its important role in many processes in nature.We focus on quantum dynamical effects and the isotopic effects in Ra
会议
Semiclassicalquantum dynamical effect