[PDF][PDF] Screening of 14-3-3σ natural product inhibitors by molecular docking
M Shi - J. Adv. Phys. Chem, 2019 - pdf.hanspub.org
14-3-3s regulates a variety of biological functions through protein-protein interactions, such
as signaling, metabolism, cell growth, and cell proliferation. In this study, 14-3-3σ was …
as signaling, metabolism, cell growth, and cell proliferation. In this study, 14-3-3σ was …
己二酸在几种有机溶剂中溶解度的测定与关联
樊丽华， 马沛生， 相政乐 - 中国化学工程学报, 2007 - cjche.cip.com.cn
… The self-association of acetic acid makes the decrease of its solvation ability, so the solubility
of … Wilson and NRTL models were selected in this study. The Wilson model is a widely used …
of … Wilson and NRTL models were selected in this study. The Wilson model is a widely used …
机器学习加速氧化还原电位和酸度常数计算
王锋， 程俊 - 电化学, 2024 - electrochem.xmu.edu.cn
… However, many works are done by using implicit solvation models, which is difficult to be
applied to complex solvation environments due to hard parameterization. Recently, ab initio …
applied to complex solvation environments due to hard parameterization. Recently, ab initio …
酸性和碱性溶液中金属氮碳材料氧还原和氢析出反应的理论研究
秦雪苹， 朱尚乾， 张露露， 孙书会， 邵敏华 - 电化学, 2021 - electrochem.xmu.edu.cn
… and implicit solvent models are included into our simulations to consider the solvation effect,
which … For the implicit solvation effect, the solvation model developed by Hennig爷s group is …
which … For the implicit solvation effect, the solvation model developed by Hennig爷s group is …
[PDF][PDF] 基于酸度系数(pKa) 模型的胺法SO2 捕集过程多目标效能分析
王东亮， 谢江鹏， 孟文亮， 李婧玮， 周怀荣 - 化工进展, 2022 - hgjz.cip.com.cn
… Modeling temperature dependency of amine basicity using PCM and SM8T implicit
solvation models[J]. The Journal of Physical Chemistry B, 2012, 116(6): 18651875. …
solvation models[J]. The Journal of Physical Chemistry B, 2012, 116(6): 18651875. …
外电场作用下离子液体振动光谱变化的分子动力学模拟研究
陈文琼， 关永吉， 张姣， 裴俊捷， 张晓萍， 邓友全 - 物理化学学报, 2020 - whxb.pku.edu.cn
… Our simulation results indicate that the intensities of the VBs … the method combined DFT and
experiment 19, and the solvation … The calculation of the VS using MD simulation method can …
experiment 19, and the solvation … The calculation of the VS using MD simulation method can …
多孔液体的设计合成与应用研究进展
宇国佳， 靳冬玉， 周智勇， 张帆， 任钟旗 - 化工学报, 2023 - hgxb.cip.com.cn
: 多孔液体是结合了固-液两相优势的具有稳定永久空腔结构及流动性的新型材料, 具有优异的物理
化学特性和广阔的应用前景. 本文回顾了多孔液体的研究和发展历程, 重点总结了各种不同类型…
化学特性和广阔的应用前景. 本文回顾了多孔液体的研究和发展历程, 重点总结了各种不同类型…
[HTML][HTML] 分子动力学模拟三乙烯二胺准晶体的可控晶体生长
肖玲， 李代禧 - 上海理工大学学报, 2021 - jns.usst.edu.cn
… in triethylenediamine quasicrystals using molecular dynamics simulation[J]. Journal of …
dynamics techniques applied to complex molecular systems and solvated proteins[J]. The Journal …
dynamics techniques applied to complex molecular systems and solvated proteins[J]. The Journal …
理解和应用疏水相互作用的尺度依赖原理
邸维帅， 王娟， 梅岳海， 曹毅 - 物理学进展, 2020 - pip.nju.edu.cn
… bridges and hydrogen bonds take part in modeling the structure of protein and play an …
higher polymer concentration in water resulting in a solvation limit of polymer. The data and …
higher polymer concentration in water resulting in a solvation limit of polymer. The data and …
考虑选择性和反应速率的多目标制药反应溶剂设计
赵红庆， 刘奇磊， 张磊， 董亚超， 都健 - 化工学报, 2021 - hgxb.cip.com.cn
… Universal solvation model based on solute electron density and on a continuum model of …
A critical evaluation on the performance of COSMO-SAC models for vapor-liquid and liquid-…
A critical evaluation on the performance of COSMO-SAC models for vapor-liquid and liquid-…