Replacing salt correction factors with optimized RNA nearest-neighbour enthalpy and entropy parameters [0.03%]
用优化的RNA邻近碱基焓和熵参数替代盐校正因素
Izabela Ferreira,Elizabeth A Jolley,Brent M Znosko et al.
Izabela Ferreira et al.
We calculate the nearest-neighbour enthalpies and entropies at 5 salt concentrations of 18 RNA sequences, each for at least 9 different species concentrations, totalling 757 melting temperatures, using a melting temperature optimization met...
Yusuf Samet Aytekin,Mustafa Köktürk,Adam Zaczek et al.
Yusuf Samet Aytekin et al.
One of the most commonly used nonsteroidal anti-inflammatory active pharmaceutical ingredient called Meloxicam has been characterized spectroscopically both by Terahertz (THz) time domain spectroscopy (THz-TDS) and by Fourier Transform Infr...
Photochemical Dynamics of a Trimethyl-Phosphine Derivatized [FeFe]-Hydrogenase Model Compound [0.03%]
修饰有三甲基磷的[铁铁]氢化酶模型化合物的光化学动力学研究
Rachel L Meyer,Annette D Zhandosova,Tara M Biser et al.
Rachel L Meyer et al.
Though there have been many studies on photosensitizers coupled to model complexes of the [FeFe]-hydrogenases, few have looked at how the models react upon exposure to light. To extract photoreaction information, ultrafast time-resolved UV/...
Hydrogen bonding between hydrides of the upper-right part of the periodic table [0.03%]
周期表上方右侧的氢化物之间的氢键作用
Matjaž Simončič,Tomaž Urbič
Matjaž Simončič
One of the most important electrostatic interactions between molecules is most definitely the hydrogen bond. Understanding the basis of this interaction may offer us the insight needed to understand its effect on the macroscopic scale. Hydr...
Yu A Makhnovskii,A M Berezhkovskii,V Yu Zitserman
Yu A Makhnovskii
The paper deals with diffusion of a particle in a tube that consists of alternating wide and narrow sections. At sufficiently long times the particle motion can be coarse-grained and described as effective free-diffusion along the tube axis...
Crystal and electronic structures of substituted halide perovskites based on density functional calculation and molecular dynamics [0.03%]
基于密度泛函理论计算和分子动力学的杂化卤素钙钛矿晶体及电子结构
Hiromitsu Takaba,Shou Kimura,Md Khorshed Alam
Hiromitsu Takaba
Durability of organo-lead halide perovskite are important issue for its practical application in a solar cells. In this study, using density functional theory (DFT) and molecular dynamics, we theoretically investigated a crystal structure, ...
Molecular Dynamics Simulation and NMR Investigation of the Association of the β-Blockers Atenolol and Propranolol with a Chiral Molecular Micelle [0.03%]
阿替洛尔和普萘洛尔与手性分子胶束缔合的分子动力学模拟及NMR研究
Kevin F Morris,Eugene J Billiot,Fereshteh H Billiot et al.
Kevin F Morris et al.
Molecular dynamics simulations and NMR spectroscopy were used to compare the binding of two β-blocker drugs to the chiral molecular micelle poly-(sodium undecyl-(L)-leucine-valine). The molecular micelle is used as a chiral selector in cap...
Infrared, Raman, and Ultraviolet Absorption Spectra and Theoretical Calculations and Structure of 2,3,5,6-Tetrafluoropyridine in its Ground and Excited Electronic States [0.03%]
2,3,5,6-四氟吡啶地面电子态和激发态的红外光谱、拉曼光谱、紫外吸收光谱及理论研究
Hong-Li Sheu,Praveenkumar Boopalachandran,Sunghwan Kim et al.
Hong-Li Sheu et al.
Infrared and Raman spectra of 2,3,5,6-tetrafluoropyridine (TFPy) were recorded and vibrational frequencies were assigned for its S0 electronic ground states. Ab initio and density functional theory (DFT) calculations were used to complement...
Proton affinity of the histidine-tryptophan cluster motif from the influenza A virus from ab initio molecular dynamics [0.03%]
从头算分子动力学模拟研究流感病毒组氨酸色氨酸簇的质子亲和力
Arindam Bankura,Michael L Klein,Vincenzo Carnevale
Arindam Bankura
Ab initio molecular dynamics calculations have been used to compare and contrast the deprotonation reaction of a histidine residue in aqueous solution with the situation arising in a histidine-tryptophan cluster. The latter is used as a mod...
Sub-100-ps structural dynamics of horse heart myoglobin probed by time-resolved X-ray solution scattering [0.03%]
飞秒X射线溶液散射研究马心肌红蛋白微秒至亚皮秒结构动力学
Key Young Oang,Kyung Hwan Kim,Junbeom Jo et al.
Key Young Oang et al.
Here we report sub-100-ps structural dynamics of horse heart myoglobin revealed by time-resolved X-ray solution scattering. By applying the time-slicing scheme to the measurement and subsequent deconvolution, we investigate the protein stru...