Computational insights into the allosteric modulation of E. coli type 1 fimbriae by curcumin: FimH, FimG, FimF, FimA, FimD through docking, dynamics, DFT, MMGBSA analysis [0.03%]
姜黄素调控大肠杆菌Ⅰ型菌毛的别构机理的计算研究：FimH、FimG、FimF、FimA、FimD通过对接、动态及DFT和MMGBSA分析
Akash Jayaraman,Ramesh Venkatachalapathy,Kruthika Prakash et al.
Akash Jayaraman et al.
Curcumin was examined as a possible allosteric modulator of the type 1 fimbrial apparatus in uropathogenic Escherichia coli, a critical virulence mechanism responsible for shear-resistant adhesion, pilus formation, and outer membrane secret...
Modeling the structural, magnetic, electronic, optical and mechanical performance in Ca3XH8 (X= Cr, Mn and Fe) hydrides for hydrogen storage application [0.03%]
用于氢气存储应用的Ca3XH8（X= Cr，Mn和Fe）氢化物的结构，磁性，电子，光学和机械性能建模
Bilal Ahmed,Muhammad Bilal Tahir,Amna Parveen et al.
Bilal Ahmed et al.
To move towards sustainable energy options, we need safe and effective ways to store hydrogen. In this paper, we do an extensive first-principles analysis of Ca3XH8 (X = Cr, Mn, Fe) perovskite hydrides to assess their potential for enhanced...
Mutation-driven adaptation of ACE2-RBD binding revealed by integrative molecular dynamics analysis [0.03%]
整合型分子动力学分析揭示了ACE2-RBD结合的突变驱动适应性增强
Linh Truong Hoai,Baso Ilham,Thanakorn Sompornpisut et al.
Linh Truong Hoai et al.
Investigating the effects of residue-level variations in the receptor-binding domain (RBD) of the SARS-CoV-2 influence the molecular recognition and binding behavior toward the human ACE2 protein is essential for elucidating viral evolution...
OliveNet 2.0: Chemical library of compounds from Olea europaea and utilisation for in silico modelling in the context of metabolic disorders targeting the MTHFR protein [0.03%]
橄榄树化学库化合物及其在代谢障碍背景下针对MTHFR蛋白的计算机模拟模型中的应用：OliveNet 2.0
Eleni Pitsillou,Natalie P Bonvino,Julia J Liang et al.
Eleni Pitsillou et al.
The health-promoting effects of the Mediterranean diet have been extensively explored. Olive oil is the main source of dietary fat, with extra-virgin olive oil (EVOO) providing a rich source of bioactive compounds. The molecular mechanisms ...
Computational study of optoelectronic properties of Cu2-xAgxZnSnSe4 (x=0, 0.5, 1, 1.5, 2) compounds [0.03%]
Cu2-xAgxZnSnSe4(x=0，0.5，1，1.5，2)化合物的光电性质的计算研究
R Madhavan,R Aram Senthil Srinivasan,R Meenakshi et al.
R Madhavan et al.
We report a systematic first-principles investigation of the structural, electronic and optical behaviour of the quaternary chalcogenides Cu2-xAgxZnSnSe4 (x = 0, 0.5, 1.0, 1.5, 2.0) crystallizing in the kesterite structure. Structural relax...
Investigating Ge-decorated phthalocyanine as a single atom catalyst for N2O reduction: A DFT study [0.03%]
基于DFT计算的Ge掺杂酞青作为单原子催化剂还原N₂O性能研究
Rafi Ullah,Adnan Shahzad
Rafi Ullah
In the current study we investigated the catalytic potential of Ge-decorated phthalocyanine (Ge@PhthC) by using spin polarized density functional theory (DFT) calculations for N2O reduction and CO oxidation. It is found that for the surface...
Computational insights into the corrosion inhibition mechanism of daidzein on Al(AA7075) alloy in NaCl solution: A DFT and molecular dynamics study [0.03%]
基于DFT和分子动力学的染料醇对AA7075铝合金在NaCl溶液中腐蚀抑制机制的计算研究
Ajike Eziyi Emea,Lebe A Nnanna,Chijioke I Oriaku et al.
Ajike Eziyi Emea et al.
This study employs a combined Density Functional Theory (DFT) and Molecular Dynamics (MD) approach to elucidate the corrosion inhibition mechanism of daidzein on the Al(AA7075) surface in a NaCl environment. DFT results reveal that the neut...
Molecular dynamics-driven and biophysically validated excipient selection for BDNF cubosome formulation [0.03%]
基于分子动力学驱动和生物物理验证的BDNF立方osomes制剂辅料选择方法
Radhakrishnan Nithya,Muthiah Ramanathan
Radhakrishnan Nithya
The formulation of therapeutic proteins such as Brain-Derived Neurotrophic Factor (BDNF) remains difficult because of their inherent instability and limited bioavailability, especially in central nervous system delivery. In this study, we p...
Heavy icosagens embedded in a plane of lithium: Can multicentric bonding reinforce planarity? [0.03%]
嵌入锂平面的大型二十面体：多中心键合能否增强平面性？
Amlan J Kalita,Ankur K Guha,Hemanta Hazarika et al.
Amlan J Kalita et al.
Planar hypercoordination of main group elements has attracted chemists due to their structural peculiarity. Herein, we present global minimum structure featuring planar pentacoordinate indium and thallium (ppIn and ppTl) in Li5M2+ (M = In, ...
Computational insights into the surface interaction and corrosion inhibition mechanism of Niraparib drug on Fe (110) surface in HCl media: DFT, Monte Carlo and Molecular Dynamic simulations [0.03%]
基于Fe(110)表面的尼拉帕利药物分子在HCl溶液中的腐蚀抑制作用及机理的DFT、蒙特卡洛和分子动力学模拟研究
Narasimha Raghavendra,Leena V Hublikar
Narasimha Raghavendra
Corrosion is still a major problem in the world, posing a threat to life at work and causing significant financial losses. The novel aspect of this work is the thorough theoretical assessment of a drug molecule as an environmentally friendl...