Molecular Simulations of CO2-Ionic Liquid Interactions in Choline Amino Acid Systems [0.03%]
胆碱氨基酸体系中CO2与离子液体的分子模拟研究
Sonia Yadav,Raman K Singh,Anurag Prakash Sunda
Sonia Yadav
Global warming driven by greenhouse gas emissions, particularly carbon dioxide (CO2), has become a critical environmental challenge. Carbon capture, utilization, and storage (CCUS) technologies are therefore essential for mitigating global ...
Tailored Diluent for Nanostructure and Viscosity Control in an Ionic Liquid [0.03%]
用于离子液体纳米结构和粘度控制的定制稀释剂
Shurui Miao,Yilang Chen,Frederik Philippi et al.
Shurui Miao et al.
Ionic liquids (ILs) offer tunable physicochemical properties but are often limited by their high viscosities. This is commonly addressed by introducing low-viscosity diluents, which increase molecular complexity and frequently lead to nonli...
Explainable Deep Learning and Targeted Spectral Augmentation for Mid-Infrared Classification of Additive-Containing Polymers [0.03%]
含添加剂聚合物中红外分类的可解释深度学习和目标光谱增强技术
Nicholas Stavinski,Vaishali Maheshkar,Charutha Dassanayake et al.
Nicholas Stavinski et al.
Deep learning architectures are increasingly used for spectral classification because of their ability to achieve high prediction accuracies and adapt to complex, heterogeneous data. However, their limited interpretability and sensitivity t...
Alexandr P Kornev
Alexandr P Kornev
Entropy-driven allostery is mediated by redistribution of conformational entropy across the sidechain network, yet the dynamic basis of this process remains poorly understood. We apply LSP-MD, a method quantifying pairwise local sidechain s...
Per-Olof Åstrand
Per-Olof Åstrand
The quantum-volume (qv) and Bragg-Williams equations of state, as derived from a lattice gas model, are exploited. The qv equation of state includes a temperature-dependent excluded volume related to the thermal wavelength included in the t...
Assessment of Explicit and Implicit Solvation Models for Linear and Nonlinear Optical Properties of Para-Nitroaniline in Three Different Solvents [0.03%]
评测对硝基苯胺在三种不同溶剂中的显式与隐式求解模型用于光学和非线性光学性质
Tomáš Hrivnák,Heribert Reis
Tomáš Hrivnák
Computational prediction of novel materials with large linear and nonlinear optical (L&NLO) responses requires models that combine sufficient accuracy with an affordable computational cost. The high sensitivity of L&NLO properties to interm...
Lev Levintov,Esteban A Orellana,Harish Vashisth
Lev Levintov
The heat capacity (Cp) is a fundamental thermodynamic property widely used to characterize biomolecular conformational stability. Despite extensive investigations into changes in the heat capacity (ΔCp) associated with protein folding, the...
Lipid Oxidation Effect on Membrane Properties in Phosphatidylinositol- and Phosphatidylserine-Enriched Neuronal Biomimetic Models [0.03%]
磷脂酰肌醇和磷脂酰丝氨酸富集的神经仿生模型中脂质氧化对膜性质的影响
Dominik Drabik
Dominik Drabik
Oxidative stress is a key driver of neurodegenerative diseases, yet its impact on the mechanical properties of complex neuronal membranes remains poorly defined. A combined computational and experimental bottom-up approach was employed to s...
Oldamur Hollóczki
Oldamur Hollóczki
Simulations of an Extended Tau/Tubulins Interface Reveal a Complex Disorder-Disorder Interplay Mediated by the C-Terminal Tails [0.03%]
扩展的Tau/微管蛋白界面的模拟揭示了由C端尾介导的复杂无序相互作用
Jules Marien,Chantal Prévost,Sophie Sacquin-Mora
Jules Marien
Building on a complex between a tubulin protofilament (PF) and a fragment of the Tau protein containing residues 169 to 367, we investigate the dynamics of the disordered elements of the system, namely the tubulin C-terminal tails (CTTs) an...