Physics-Informed Gaussian Process Inference of Liquid Structure from Scattering Data [0.03%]
基于散射数据的物理信息高斯过程液相结构反演方法
Harry Winston Sullivan,Matej Cervenka,Brennon L Shanks et al.
Harry Winston Sullivan et al.
We present a nonparametric Bayesian framework to infer radial distribution functions from experimental scattering measurements with uncertainty quantification using nonstationary Gaussian processes. The Gaussian process prior mean and kerne...
Uncovering the Molecular Mechanism and Dissolution Behavior of a Thyroid Inhibitor Methimazole (Form I) in Three Binary Solvents Based on Experiments, Quantum Simulations and Thermodynamic Analysis [0.03%]
基于实验、量子模拟和热力学分析揭示三元溶剂中甲状腺抑制剂甲巯咪唑(Form I)的分子机制及溶解行为
Pengshuai Zhang,Binbin Wu,Jiaxuan Xu et al.
Pengshuai Zhang et al.
In this study, the solid-liquid phase equilibrium data for methimazole (Form I) was measured in three binary solvent mixtures (2-methoxyethanol + butyl acetate, 2-methoxyethanol + isopropyl acetate, 2-ethoxyethanol + ethylene glycol) over a...
Probing Protein-DNA Interactions with Two-Dimensional Fluorescence Lifetime Correlation Spectroscopy Utilizing Protein-Induced Fluorescence Enhancement [0.03%]
基于蛋白质诱导的荧光增强的二维荧光寿命相关光谱探测蛋白-DNA相互作用
Sandeep Yadav,Kunihiko Ishii,Tahei Tahara
Sandeep Yadav
Protein-DNA interactions are vital to cellular processes. Recently, single-molecule protein-induced fluorescence enhancement (smPIFE) has emerged as a promising tool for studying these interactions, which utilizes only simple single-dye lab...
Fokker-Planck Score Learning: Efficient Free-Energy Estimation under Periodic Boundary Conditions [0.03%]
福克-普朗克分数学习：周期边界条件下的高效自由能估计
Daniel Nagel,Tristan Bereau
Daniel Nagel
Accurate free-energy estimation is essential in molecular simulation, yet the periodic boundary conditions (PBC) commonly used in computer simulations have rarely been explicitly exploited. Equilibrium methods such as umbrella sampling, met...
Exploring Tb3+-Mediated Interactions with Glutathione-Capped Gold Nanoclusters to Develop a Fluorophore-Modified Ratiometric Probe toward Lactoferrin [0.03%]
探索Tb³⁺介导的与谷胱甘肽封端的金纳米团簇相互作用，以开发一种荧光团修饰的乳铁蛋白比率型探针
Chun-Hsin Kuo,Bo-Yu Liu,Shin-Yi Feng et al.
Chun-Hsin Kuo et al.
A ratiometric fluorescent probe for lactoferrin (Lf) was developed by conjugating fluorescent BDP-FL molecules onto glutathione (GSH)-capped gold nanoclusters, Au29-43(GSH)27-37, followed by terbium ion (Tb3+)-induced aggregation-induced em...
Finding of Phase Transition of Ice XI to Ih in 20 wt % Bovine Serum Albumin Aqueous System and Assignment of Thermal and Dielectric Relaxation Processes in the Binary System [0.03%]
关于20wt％牛血清白蛋白水溶液中冰XI到Ih相变的研究及二元体系热和介电弛豫过程的分配研究
Atsushi Nagoe,Hiroshi Kusukawa,Keisuke Watanabe et al.
Atsushi Nagoe et al.
We report calorimetric evidence of ice XI formation in protein aqueous systems, representing a breakthrough in biological ice physics. Adiabatic calorimetry and dielectric spectroscopy of 20 wt % BSA aqueous solutions revealed that rapid co...
Athanassios Z Panagiotopoulos
Athanassios Z Panagiotopoulos
Pablo G Debenedetti,Jeffrey R Errington,Andrew L Ferguson et al.
Pablo G Debenedetti et al.
From Molecules to Mechanisms: Integrating MD and Stochastic Modeling to Decipher RXR-RAR Gene Regulation [0.03%]
从分子到机制：整合MD和随机模型以解密RXR-RAR基因调控
Naresh Kumar,Dinesh Kashyap,Prabir Khatua et al.
Naresh Kumar et al.
This study integrates atomistic molecular dynamics (MD) simulations with stochastic modeling to unravel the gene regulatory mechanism mediated by nuclear receptors (NRs), ligand-activated transcription factors. We specifically study the het...
Effect of PEG-Induced Liquid-Liquid Phase Separation on DNA-Topotecan Interactions [0.03%]
聚乙二醇介导的液-液相分离对DNA-拓扑替康相互作用的影响
Dineshbabu Takkella,Jyoti Vishwakarma,Krishna Gavvala
Dineshbabu Takkella
Understanding the impact of liquid-liquid phase separation (LLPS) on drug and biological molecules is key to advancing drug delivery and biomolecular engineering. This study investigates how polyethylene glycol (PEG)-induced LLPS modulates ...