Connection between Solubility Parameter Theory and Lattice Theory and the Connection between Solubility Parameters and Interfacial Energies [0.03%]
溶度参数理论与晶格理论的关联及溶度参数和界面能的关系
Eric B Sirota
Eric B Sirota
We show using lattice theory and solution theory the fundamental connection between interfacial tensions and solubility parameters [as demonstrated by Murase and Nakamura (MN)], and the reason why they must be correlated, with certain limit...
Using Multiple Isotope-Labeled Infrared Spectra for the Structural Characterization of an Intrinsically Disordered Peptide [0.03%]
利用多重同位素标记红外光谱对内在无序肽进行结构表征
Ian J A Bongalonta,Aaron R Dinner,Andrei Tokmakoff
Ian J A Bongalonta
Intrinsically disordered proteins (IDPs) rapidly interconvert between conformers, requiring an ensemble description. This complicates their experimental characterization, and force field limitations pose challenges for their simulation. Her...
How Human Serum Albumin-Selective Aptamers Complexed with Graphene Quantum Dot Recognize Canine and Feline Albumins: Simulation Studies [0.03%]
人血清白蛋白选择性适配器与石墨烯量子点复合识别犬和猫的血清白蛋白：模拟研究
Chanya Archapraditkul,Sirin Sittiwanichai,Pornpairat Nuchanong et al.
Chanya Archapraditkul et al.
Kidney and liver disorders pose significant health challenges in companion animals. Human serum albumin (HSA) has been identified as a promising biomarker for these conditions in humans. Given the high sequence similarity (∼80%) among HSA,...
Molecular Mechanisms of Lipid Raft Disintegrated by Ceramides: A Dependence of Acyl Lengths, Concentrations, and GM1 Guiding [0.03%]
鞘氨醇分解脂筏的分子机制及其与脂肪链长度、浓度和GM1导向的关系
Hao Chen,Yanjiao Wang,Yi Zhang et al.
Hao Chen et al.
Lipid rafts are known as dynamic microcompartments in cell membranes implicated with cellular penetration and molecular recruitment. Its compact structure reduces membrane fluidity, thereby affecting drug permeability and distribution and r...
Random Walking Dynamics of a DNA Nanorobot on a Two-Dimensional Nanopore Track [0.03%]
在二维纳米孔轨道上DNA纳米机器人的随机行走动力学现象研究
Li-Zhen Sun
Li-Zhen Sun
Recent proof-of-concept studies have suggested that multinanopore surfaces can serve as solid-state tracks for manipulating the directional walking of DNA nanorobots. However, certain specialized tasks of the nanorobots, such as searching f...
Mixed-Solvent Molecular Dynamics Simulation Reveals a Druggable Allosteric Pocket in the PCSK9 C-Terminal Domain [0.03%]
混合溶剂分子动力学模拟揭示了PCSK9 C端结构域中的可药用别构位点
Sutanu Mukhopadhyay,Suman Chakrabarty
Sutanu Mukhopadhyay
Proprotein convertase subtilisin/kexin type 9 (PCSK9) is a central regulator of cholesterol homeostasis, yet the shallow PCSK9-LDLR interface has hindered small-molecule inhibitor development. Using mixed-solvent molecular dynamics (MSMD) s...
Thermal Property and Structure of Toxic Fluoride Molten Salt for Efficient Nuclear Energy Application Using Machine Learning Molecular Dynamics [0.03%]
基于机器学习分子动力学的高效核能应用有毒氟化盐熔盐热物性和结构研究
Heqing Tian,Tianyu Liu,Xianyou Lan
Heqing Tian
Molten salt reactors, as a leading candidate for Generation IV nuclear energy systems, exhibit thermal performance critically dependent on the thermal properties of fluoride molten salts. Addressing the challenges of severe corrosivity and ...
1H/15N NMR and Low-Field 1H MRI of SABRE-Hyperpolarized Pyrazinamide─An Approved Antibiotic and Potential MRI Contrast Agent [0.03%]
SABRE超极化吡嗪酰胺的1H/15N NMR和低场1H MRI：一种获批抗生素及潜在MRI对比剂
Zahid Siraj,Anthony F Petrilla,Ishani M Senanayake et al.
Zahid Siraj et al.
Pyrazinamide (PZA), an FDA-approved antibiotic, was investigated for potential use as a hyperpolarized MRI contrast agent. PZA was readily hyperpolarized via parahydrogen-based NMR Signal Amplification By Reversible Exchange (SABRE) at ∼5....
MDZip: Neural Compression of Molecular Dynamics Trajectories for Scalable Storage and Ensemble Reconstruction [0.03%]
基于神经网络的分子动力学轨迹压缩方法_MDZIP用于可扩展存储和系综重构
Namindu De Silva,Alberto Perez
Namindu De Silva
The size of molecular dynamics (MD) trajectories remains a major obstacle for data sharing, long-term storage, and ensemble analysis at scale. Existing solutions often rely on frame subsampling or reduced atom representations, which limit t...
Success and Limitations of Current Force Fields for the Description of RNA-Ligand Complexes [0.03%]
用于描述RNA-配体复合物的当前 force field 的成功与局限性
Paula Fernández Migens,Israel Serrano-Chacón,Modesto Orozco et al.
Paula Fernández Migens et al.
We present a systematic assessment of the last generation of RNA force fields to reproduce the structures and dynamics of ligand-RNA complexes. Our comprehensive analysis helped not only to define the more reliable force field to represent ...