Reconstruction of Calmodulin Single-Molecule FRET States, Dye-Interactions, and CaMKII Peptide Binding by MultiNest and Classic Maximum Entropy [0.03%]
多Nest和经典最大熵重建钙调蛋白单分子FRET态，染料相互作用以及CaMKII肽结合
Matthew S Devore,Stephen F Gull,Carey K Johnson
Matthew S Devore
We analyze single molecule FRET burst measurements using Bayesian nested sampling. The MultiNest algorithm produces accurate FRET efficiency distributions from single-molecule data. FRET efficiency distributions recovered by MultiNest and c...
Structural changes in single membranes in response to an applied transmembrane electric potential revealed by time-resolved neutron/X-ray interferometry [0.03%]
基于时间分辨中子/X射线干涉法观测到的跨膜电势作用下单层膜结构变化
A Tronin,C-H Chen,S Gupta et al.
A Tronin et al.
The profile structure of a hybrid lipid bilayer, tethered to the surface of an inorganic substrate and fully hydrated with a bulk aqueous medium in an electrochemical cell, was investigated as a function of the applied transbilayer electric...
Deducing conformational variability of intrinsically disordered proteins from infrared spectroscopy with Bayesian statistics [0.03%]
基于贝叶斯统计的红外光谱分析固有无序蛋白构象变动性的方法
Anurag Sethi,Divina Anunciado,Jianhui Tian et al.
Anurag Sethi et al.
As it remains practically impossible to generate ergodic ensembles for large intrinsically disordered proteins (IDP) with molecular dynamics (MD) simulations, it becomes critical to compare spectroscopic characteristics of the theoretically...
Reverse micelles as a tool for probing solvent modulation of protein dynamics: Reverse micelle encapsulated hemoglobin [0.03%]
反转微胶束作为探测溶剂对蛋白质动力学调制的工具：反向微胶束包封血红蛋白
Camille J Roche,David Dantsker,Elizabeth R Heller et al.
Camille J Roche et al.
Hydration waters impact protein dynamics. Dissecting the interplay between hydration waters and dynamics requires a protein that manifests a broad range of dynamics. Proteins in reverse micelles (RMs) have promise as tools to achieve this o...
A spectroscopic and computational study of Al(III) complexes in cryolite melts: Effect of cation nature [0.03%]
冰晶石熔体中Al(III)配位化合物的光谱和计算研究：阳离子种类的影响
Renat R Nazmutdinov,Tamara T Zinkicheva,Sergey Yu Vassiliev et al.
Renat R Nazmutdinov et al.
Lithium, sodium and potassium cryolite melts are probed by Raman spectroscopy in a wide range of the melt composition. The experimental data demonstrate a slight red shift of main peaks and a decrease of their half-widths in the row Li(+), ...
Counting Single Rhodamine 6G Dye Molecules in Organosilicate Nanoparticles [0.03%]
有机硅纳米粒子中的罗丹明6G单分子计数
I Trenkmann,S Bok,V Korampally et al.
I Trenkmann et al.
Rhodamine 6G (R6G) dye molecules have been embedded into organosilicate nanoparticles to improve thermal and chemical stability of these marker molecules. We demonstrate that the well-established method of optical single-particle microscopy...
A Benchmark Test Suite for Proton Transfer Energies and its Use to Test Electronic Structure Model Chemistries [0.03%]
用于测试电子结构模型化学的质子转移能量基准测试集及其应用
Santhanamoorthi Nachimuthu,Jiali Gao,Donald G Truhlar
Santhanamoorthi Nachimuthu
We present benchmark calculations of nine selected points on potential energy surfaces describing proton transfer process in three model systems, H(5)O(2) (+), CH(3)OH…H(+)…OH(2), and CH(3)COOH…OH(2). The calculated relative energies of ...
On the Performance of Local Density Approximation in Describing the Adsorption of Electron Donating/Accepting Molecules on Graphene [0.03%]
关于局部密度近似在描述电子给体/受体分子吸附石墨烯性能中的应用
Yixuan Wang,Zhenfeng Xu,Yin N Moe
Yixuan Wang
In order to asses performance of the LDA in describing physisorption on graphene, adsorptions of TCNE, TCNQ, TNF, TTF, and DMPD as well as four benzene derivatives on C(54)H(18) and C(110)H(30) were explored with a variety of DFTs such as M...
Wavefunction engineering: From quantum wells to near-infrared type-II colloidal quantum dots synthesized by layer-by-layer colloidal epitaxy [0.03%]
从量子阱到近红外II型胶体量子点的波函数工程——逐层胶体外延合成
J Jack Li,James M Tsay,Xavier Michalet et al.
J Jack Li et al.
We review the concept and the evolution of bandgap and wavefunction engineering, the seminal contributions of Dr. Chemla to the understanding of the rich phenomena displayed in epitaxially grown quantum confined systems, and demonstrate the...
Ayanjeet Ghosh,Robin M Hochstrasser
Ayanjeet Ghosh
This Perspective is focused on amide groups of peptides interacting with water. The 2D IR spectroscopy has already enabled structural aspects of the peptide backbone to be determined through its ability to measure the coupling between diffe...