基于密度泛函理论(Density functional theory,DFT),M06-2X/6-311G(d,p)基组水平下对加替沙星分子的初始结构进行优化.计算其振动频率,采用VEDA4软件基于势能分布(Potential energy distribution,PED)计算结果对特征振动模式进行了归属...基于密度泛函理论(Density functional theory,DFT),M06-2X/6-311G(d,p)基组水平下对加替沙星分子的初始结构进行优化.计算其振动频率,采用VEDA4软件基于势能分布(Potential energy distribution,PED)计算结果对特征振动模式进行了归属指认,并和实验光谱进行了对比.绘制了分子表面静电势,分析分子可能发生亲电和亲核反应的位点.利用含时密度泛函理论(Time-dependent density functional theory,TDDFT)计算了加替沙星分子的激发态,讨论了加替沙星分子内的电子跃迁.该研究为分析加替沙星的光谱和电子结构提供了理论基础.展开更多
Lowering the synthesis temperature of boron nitride nanotubes(BNNTs)is crucial for their development.The primary reason for adopting a high temperature is to enable the effective activation of highmelting-point solid ...Lowering the synthesis temperature of boron nitride nanotubes(BNNTs)is crucial for their development.The primary reason for adopting a high temperature is to enable the effective activation of highmelting-point solid boron.In this study,we developed a novel approach for efficiently activating boron by introducing alkali metal compounds into the conventional MgO–B system.This approach can be adopted to form various low-melting-point AM–Mg–B–O growth systems.These growth systems have improved catalytic capability and reactivity even under low-temperature conditions,facilitating the synthesis of BNNTs at temperatures as low as 850℃.In addition,molecular dynamics simulations based on density functional theory theoretically demonstrate that the systems maintain a liquid state at low temperatures and interact with N atoms to form BN chains.These findings offer novel insights into the design of boron activation and are expected to facilitate research on the low-temperature synthesis of BNNTs.展开更多
The role of antibodies in kidney transplant(KT)has evolved significantly over the past few decades.This role of antibodies in KT is multifaceted,encompassing both the challenges they pose in terms of antibody-mediated...The role of antibodies in kidney transplant(KT)has evolved significantly over the past few decades.This role of antibodies in KT is multifaceted,encompassing both the challenges they pose in terms of antibody-mediated rejection(AMR)and the opportunities for improving transplant outcomes through better detection,prevention,and treatment strategies.As our understanding of the immunological mechanisms continues to evolve,so too will the approaches to managing and harnessing the power of antibodies in KT,ultimately leading to improved patient and graft survival.This narrative review explores the multifaceted roles of antibodies in KT,including their involvement in rejection mechanisms,advancements in desensitization protocols,AMR treatments,and their potential role in monitoring and improving graft survival.展开更多
文摘基于密度泛函理论(Density functional theory,DFT),M06-2X/6-311G(d,p)基组水平下对加替沙星分子的初始结构进行优化.计算其振动频率,采用VEDA4软件基于势能分布(Potential energy distribution,PED)计算结果对特征振动模式进行了归属指认,并和实验光谱进行了对比.绘制了分子表面静电势,分析分子可能发生亲电和亲核反应的位点.利用含时密度泛函理论(Time-dependent density functional theory,TDDFT)计算了加替沙星分子的激发态,讨论了加替沙星分子内的电子跃迁.该研究为分析加替沙星的光谱和电子结构提供了理论基础.
基金supported by the National Natural Science Foundation of China(No.51972162)the Fundamental Research Funds for the Central Universities(No.2024300440).
文摘Lowering the synthesis temperature of boron nitride nanotubes(BNNTs)is crucial for their development.The primary reason for adopting a high temperature is to enable the effective activation of highmelting-point solid boron.In this study,we developed a novel approach for efficiently activating boron by introducing alkali metal compounds into the conventional MgO–B system.This approach can be adopted to form various low-melting-point AM–Mg–B–O growth systems.These growth systems have improved catalytic capability and reactivity even under low-temperature conditions,facilitating the synthesis of BNNTs at temperatures as low as 850℃.In addition,molecular dynamics simulations based on density functional theory theoretically demonstrate that the systems maintain a liquid state at low temperatures and interact with N atoms to form BN chains.These findings offer novel insights into the design of boron activation and are expected to facilitate research on the low-temperature synthesis of BNNTs.
文摘The role of antibodies in kidney transplant(KT)has evolved significantly over the past few decades.This role of antibodies in KT is multifaceted,encompassing both the challenges they pose in terms of antibody-mediated rejection(AMR)and the opportunities for improving transplant outcomes through better detection,prevention,and treatment strategies.As our understanding of the immunological mechanisms continues to evolve,so too will the approaches to managing and harnessing the power of antibodies in KT,ultimately leading to improved patient and graft survival.This narrative review explores the multifaceted roles of antibodies in KT,including their involvement in rejection mechanisms,advancements in desensitization protocols,AMR treatments,and their potential role in monitoring and improving graft survival.
