Interaction of Cun, Agn and Aun (n = 1-4) nanoparticles with ChCl:Urea deep eutectic solvent [0.03%]
Cuₙ、Agₙ和Auₙ (n=1-4) 纳米粒子与氯化胆碱：尿素深共晶溶剂的相互作用
Hamid Reza Ghenaatian,Mehdi Shakourian-Fard,Ganesh Kamath
Hamid Reza Ghenaatian
In this study, the interaction of noble metal nanoparticles (Mn, M = Cu, Ag, and Au; n = 1-4) with ChCl:Urea deep eutectic solvent was investigated using density functional theory (DFT) method. We find that ChCl:Urea mostly interact with th...
Bond order effects on the optoelectronic properties of oxygen/sulfur functionalized adamantanes [0.03%]
氧/硫官能团化金刚烷的化学键级对其光电性质的影响
A M S Santos,E Moreira,A Meiyazhagan et al.
A M S Santos et al.
The objective of this work, is to study adamantanes and to tune their bandgap, since pure adamantane is considered as an insulator due to its high bandgap energy. For this, we doped adamantane with oxygen and sulfur atoms, thus obtaining 73...
Andrew E Sifain,Betsy M Rice,Samuel H Yalkowsky et al.
Andrew E Sifain et al.
A priori knowledge of physicochemical properties such as melting and boiling could expedite materials discovery. However, theoretical modeling from first principles poses a challenge for efficient virtual screening of potential candidates. ...
Structure-based mimicking of hydroxylated biphenyl congeners (OHPCBs) for human transthyretin, an important enzyme of thyroid hormone system [0.03%]
基于结构模拟羟基二苯并类似物（OHPCBs）以人类转甲状腺素酶为靶点，该酶是甲状腺激素系统中的重要酶
Reena Kumari,Poonam Dhankhar,Vikram Dalal
Reena Kumari
In humans, transthyretin (hTTR) is a plasma protein act as a transporter of thyroxine (T4) in the blood. Polychlorinated biphenyls (PCBs) are used in coolants, transformers, plasticizers, and pesticide extenders, etc. due to their physical ...
Investigation of Cyc1 protein structure stability after H53I mutation using computational approaches to improve redox potential [0.03%]
使用计算方法研究Cyc1蛋白质结构稳定性在H53I突变后的氧化还原电位改善情况
Mahnaz Shojapour,Faezeh Fatemi,Somayeh Farahmand et al.
Mahnaz Shojapour et al.
Acidithiobacillus ferrooxidans (Af) is an acidophilic bacterium that grows in rigid surroundings and gets its own energy from the oxidation of Fe2+ to Fe3+. These bacteria are involved in the bioleaching process. Cyc1 is a periplasmic prote...
Pinpointing the potential hits for hindering interaction of SARS-CoV-2 S-protein with ACE2 from the pool of antiviral phytochemicals utilizing molecular docking and molecular dynamics (MD) simulations [0.03%]
利用分子对接和分子动力学（MD）模拟，从抗病毒植物化学物质库中 pinpoint 用于阻断 SARS-CoV-2 S 蛋白与 ACE2 交互作用的潜在有效成分。
Chirag N Patel,Dweipayan Goswami,Dharmesh G Jaiswal et al.
Chirag N Patel et al.
SARS-CoV-2, the viral particle, is responsible for triggering the 2019 Coronavirus disease outbreak (COVID-19). To tackle this situation, a number of strategies are being devised to either create an antidote, a vaccine, or agents capable of...
Acute phase α1-acid glycoprotein as a siderophore-capturing component of the human plasma: A molecular modeling study [0.03%]
人血浆中铁载体捕获成分的急性期α1酸性糖蛋白分子模拟研究
Sergey A Samsonov,Ferenc Zsila,Martyna Maszota-Zieleniak
Sergey A Samsonov
Siderophores are ferric ion-specific organic compounds that are used by bacteria and fungi to secure their iron supply when infecting target organisms. There are a few proteins in the human body, named siderocalins, which bind these importa...
OctSurf: Efficient hierarchical voxel-based molecular surface representation for protein-ligand affinity prediction [0.03%]
基于层次体素的分子表面表示法OctSurf在蛋白质-配体亲和力预测中的高效应用
Qinqing Liu,Peng-Shuai Wang,Chunjiang Zhu et al.
Qinqing Liu et al.
Voxel-based 3D convolutional neural networks (CNNs) have been applied to predict protein-ligand binding affinity. However, the memory usage and computation cost of these voxel-based approaches increase cubically with respect to spatial reso...
Proposal of novel potent inhibitors against androgen receptor based on ab initio molecular orbital calculations [0.03%]
基于从头算分子轨道计算的新型强效雄激素受体抑制剂提案
Shunya Nakamura,Ryosuke Saito,Shohei Yamamoto et al.
Shunya Nakamura et al.
The androgen receptor (AR), a family of nuclear receptor proteins, stimulates the transcription of androgen-responsive genes. As its abnormal activation can cause the progression of prostate cancer, numerous types of ligands for AR have bee...
Temperature-dependent oxidation of BSCAPE molecule in methanol medium [0.03%]
甲醇介质中BSCAPE分子的温度依赖性氧化行为研究
Olivier Holtomo,Mama Nsangou,Ousmanou Motapon
Olivier Holtomo
Temperature-dependent solvation free energy and oxidation by free energy of ionization of 2-Phenylethyl (2E)-3-(1-benzenesulfonyl-4,5-dihydroxyphenyl) acrylate (BSCAPE) in methanol medium are the concerns of the present work. This molecule ...