Molecular Dynamics Simulations of the Spike Protein Receptor Binding Domain Adsorption to Material Surfaces [0.03%]
刺突蛋白受体结合域吸附到材料表面的分子动力学模拟研究
Mohammed A Haider Farouq,Karina Kubiak-Ossowska,Mohammed M Al-Qaraghuli et al.
Mohammed A Haider Farouq et al.
The receptor binding domain (RBD) of the SARS-CoV-2 spike protein is an important diagnostic and therapeutic target since it binds to the peptidase domain of the angiotensin-converting enzyme 2 (ACE2) receptor, thus facilitating infection b...
Thermal Conductivity of Ethanol/MIL-101(Cr) Nanofluid Combining Molecular Dynamics and Experiments [0.03%]
基于分子动力学和实验的乙醇/MIL-101(Cr)纳米流体热导率研究
Yachao Pan,Fu Liang,Qibin Li
Yachao Pan
The incorporation of MOFs can potentially enhance the thermodynamic properties of the base fluid, thereby improving the efficiency of thermodynamics cycles. The thermal conductivity (λ) is an important thermophysical property of working fl...
Probing Rigidity and Fluidity in the Interfacial Region of Lipid Bilayers with a Novel IR Probe [0.03%]
采用新型红外探针探测脂质双层界面区域的刚性和流动性
Md Muhaiminul Islam,Sithara U Nawagamuwage,Cameron A Dennis et al.
Md Muhaiminul Islam et al.
We report on development of a vibrational probe (N3-C12H25, az12) suitable for reporting on the rigidity and fluidity of the interfacial region in lipid bilayers. Such probe can help assess critical biological functions of cell membranes, i...
Fractal-like Self-Assembly in Citrate Synthase: Delineating Growth Patterns with Coarse-Grained Simulations [0.03%]
柠檬酸合成酶类似分形的自组装：用粗粒化模拟描述生长模式
Manasvini Subramanian,Neelanjana Sengupta
Manasvini Subramanian
Fractals are complex, repeating, and infinitely self-similar patterns. While natural fractals such as snowflakes, coastlines, and other shapes have been reported, emergent work shows that fractal growth may underlie biomolecular self-assemb...
Revisiting Scattering Dynamics of Gaseous Ne Atoms off the Squalane Liquid Surface with Fine-Tuned All-Atom Force Field and GPU [0.03%]
基于精细调节的全原子势函数和GPU再访液态SQ样品表面Ne原子散射动力学问题
Tian Ming,Junhong Li,Jun Li
Tian Ming
We conducted GPU-accelerated molecular dynamics (MD) simulations to revisit the scattering dynamics of neon (Ne) atoms off the squalane liquid surface, using a fine-tuned all-atom general AMBER force field (ft-GAFF) with more than 10,000 tr...
Effect of Surface Modification on Equilibrium Kinetics under Nanopore-Confinement: Application of the Material Time Concept [0.03%]
表面改性对纳米限域平衡动力学的影响：材料时间概念的应用研究
Katarzyna Chat,Marcin Wojtyniak,Łukasz Laskowski et al.
Katarzyna Chat et al.
Nanoscale confinement leads to deviations from bulk-like behavior, primarily due to surface effects that become more pronounced with decreasing system size. Equilibration processes allow confined systems to recover macroscopic properties ov...
Accelerating Neodymium's First-Shell Dynamics toward Improved Metal Recovery [0.03%]
加速钕的一壳动力学以改进金属回收率
Garima S Dobhal,Cristina Pozo-Gonzalo,Tiffany R Walsh
Garima S Dobhal
An increasing demand for rare earth elements (REE) such as neodymium has created a need to explore avenues for their reclamation from secondary sources. To this end, electrodeposition of Nd has proven promising with the use of phosphonium i...
From MM-PBSA to H-MMGB: Multiscale Modeling for Biomolecular Structure and Drug Discovery [0.03%]
从MM-PBSA到H-MMGB：生物分子结构和药物发现的多尺度模拟方法
Matthew R Lee
Matthew R Lee
From early efforts to predict protein structure from simplified models, computational biophysics has progressed toward increasingly physics-based approaches for evaluating biomolecular structure, molecular interactions, and energetics. The ...
Mechanistic Insights into How Juxtamembrane Residue Modulation Leads To LAMP2A Inactivation in Chaperone-Mediated Autophagy [0.03%]
有关衔接区残基调控导致伴侣介导的自噬中LAMP2A失活的机制研究
Ishwar Patel,Nidhi Malhotra
Ishwar Patel
The lysosome-associated membrane protein type 2A (LAMP2A) is a critical mediator of chaperone-mediated autophagy (CMA), a selective degradation pathway essential for cellular homeostasis. The trimeric assembly of LAMP2A serves as an interme...
Investigating the Impact of Base Pair Mismatches on Cas13d Cleavage Efficiency Using Molecular Dynamics Simulations [0.03%]
利用分子动力学模拟研究碱基配对错配对Cas13d切割效率的影响
Ye Liu,Yan Li,Guohui Li et al.
Ye Liu et al.
CRISPR-Cas13d enzyme has been transformed to an RNA-mediated tool for editing and manipulating nucleic acids, which has great promise in the field of genetic engineering. However, the presence of mismatches significantly undermines the clea...