Emission of Protonated Riboflavin Induced by Inhibition of Out-of-plane Vibration in a Rigid Polymer Network [0.03%]
刚性聚合物网络中出平面振动受抑触发的核黄素质子化物释放机制研究
Siyu Hou,Qin Yu,Xiaolan Cheng et al.
Siyu Hou et al.
Chromophores incorporated into rigid polymer matrices may exhibit novel photophysical properties distinct from those in liquid solutions. In this work, we explored the decay path of the second ππ* state (2ππ*) of riboflavin in poly(viny...
Atomistic Mechanism of Lipid Membrane Binding for Blood Coagulation Factor VIII with Molecular Dynamics Simulations on a Microsecond Time Scale [0.03%]
分子动力学模拟介导的血浆凝固因子VIII与脂质双层微秒时间尺度上的原子机制研究
Nathan G Avery,Kenneth C Childers,James McCarty et al.
Nathan G Avery et al.
During the blood coagulation cascade, coagulation factor VIII (FVIII) is activated by thrombin to form activated factor VIII (FVIIIa). FVIIIa associates with platelet surfaces at the site of vascular damage to form an intrinsic tenase compl...
IR Fingerprint of the Intermolecular Hydrogen Bond on Amino Acids and Its Relevance to Chaperone Activity of αB-Crystallin [0.03%]
氨基酸分子间氢键的红外指纹及其与αB-结晶蛋白分子护 chaperone活性的相关性研究
Guohong Liao,Meixia Ruan,Yingjie Wang et al.
Guohong Liao et al.
Intermolecular hydrogen bonds between carboxyl (COO-) and amino groups are a common weak interaction in proteins. Infrared (IR) spectral assignment of such an intermolecular hydrogen bond provides a fingerprint for studying protein-protein ...
Capturing the Effect of Anion Type on the Intermolecular Interactions between Water and Imidazolium-Based Ionic Liquids: A Comparative DFT Study [0.03%]
阴离子对水与咪唑类离子液体间相互作用影响的捕获：比较DFT研究
Forough Rezaie,Mohammad H Kowsari
Forough Rezaie
The studies on ionic liquids (ILs) and their interaction with different solvents have always been an interesting topic for experimental and computational chemists. Recently, however, deep insights on the molecular structures of the IL-water...
Genetic Algorithm Workflow for Parameterization of a Water Model Using the Vashishta Force Field [0.03%]
基于Vashishta势函数的水模型参数遗传算法流程
Anthony Val C Camposano,Even Marius Nordhagen,Henrik Andersen Sveinsson et al.
Anthony Val C Camposano et al.
Water participates in countless processes on Earth, and the properties of mineral surfaces can be drastically changed in the presence of water. For example, the fracture toughness of silica glass is reduced by 25% for water-filled cracks th...
Density Functional Study on the Condensation and Evaporation Heats of the Nanoconfined Fluids [0.03%]
关于纳米限域流体凝结热和蒸发热的密度泛函研究
Yue Zhang,Yanshuang Kang,Tongtong Dou et al.
Yue Zhang et al.
Within the framework of classical density functional theory, the isosteric heat and condensation/evaporation heat of the confined methane are studied. First, the theoretical expression for condensation/evaporation heat is derived on the bas...
Lisa Hua,Sevda Akcesme,Kira Müller et al.
Lisa Hua et al.
The selective insertion of membrane-impermeant amphiphiles such as detergents, (lipo)peptides, drugs, etc. into the cis leaflet of a membrane causes an imbalance between the intrinsic areas of the cis and trans leaflet, referred to as asymm...
Exploring Dynamics and Intermolecular Interactions in Binary Mixtures of Reline and DMSO: An Investigation Using Nuclear Magnetic Resonance and Infrared Spectroscopic Techniques [0.03%]
采用核磁共振及红外光谱技术探究雷令与DMSO二元混合物的动态和分子间相互作用
Huan Chen,Bona Dai,Lingyun Xu et al.
Huan Chen et al.
Reline, which is composed of choline chloride and urea in a molar ratio of 1:2, is the first and most extensively studied deep eutectic solvent (DES). In certain applications, reline is blended with organic solvents, dimethyl sulfoxide (DMS...
Pressure Protein Denaturation Compared to Thermal and Chemical Unfolding: Analyses with Cooperative Models [0.03%]
基于合作模型的压力变性与热/化学变性的比较研究蛋白质变性
Joachim Seelig,Anna Seelig
Joachim Seelig
The thermodynamics of pressure-induced protein denaturation could so far not be directly compared with protein denaturation induced by temperature or chemical agents. Here, we provide a new cooperative model for pressure-induced protein den...
Proton Transfer Equilibrium in Pseudoprotic Ionic Liquids: Inferences on Ionic Populations [0.03%]
伪质子离子液体中的质子转移平衡：关于离子人口的推断
Mark N Kobrak,Dmytro Nykypanchuk,Ankit Jain et al.
Mark N Kobrak et al.
Nonstoichiometric pseudoprotic ionic liquids (NPPILs) are an emerging class of ionic liquids with interesting physical properties and intriguing prospects for technological applications. However, fundamental questions remain about the proto...