Elucidating the impact of S-adenosylmethionine and histamine binding on N-methyltransferase conformational dynamics: Insights from an in silico study [0.03%]
基于计算机模拟研究阐明S-腺苷甲硫氨酸和组胺结合对N-甲基转移酶构象动力学的影响：新见解
Qi Chu,Shuyang Sun,Congcong Li et al.
Qi Chu et al.
S-adenosylmethionine (SAM)-dependent histamine N-methyltransferase (HNMT) is a crucial enzyme involved in histamine methylation, playing an important role in the epigenetic modification of biology. It entails the addition of methyl groups t...
Exploring the effect of Zr/B ratio on the stability and reactivity of activated ε-caprolactone complexes: A DFT, QTAIM and NCI study [0.03%]
Zr/B比例对活化ε-己内酯配合物稳定性及活性的影响研究：基于DFT、QTAIM和NCI的方法
Wijitra Meelua,Tanchanok Wanjai,Jitrayut Jitonnom
Wijitra Meelua
Monomer insertion, leading to the formation of an activated monomer complex, is a critical step in cationic ring-opening polymerization (CROP) of cyclic monomers, such as ε-caprolactone (CL). In this study, Density Functional Theory (DFT) ...
O-H/N-H bond dissociation energies in 1,4-hydroquinone, 4-hydroxydiphenylamine, N,N'-diphenyl-1,4-phenylenediamine, and their phenoxyl and aminyl radicals [0.03%]
1,4-羟基茋、4-羟氨基茋、N，N'-二苯基-1,4-苯二胺及其自由基的O-H/N-H键解离能研究
Sergey L Khursan,Mikhail Yu Ovchinnikov,Vladimir T Varlamov
Sergey L Khursan
Gas phase bond dissociation energies (BDE) O-H/N-H in hydroquinone (H2Q), 4-aminophenol (AP), 1,4-phenylenediamine (PDA), 4-hydroxydiphenylamine (HDPA), N,N'-diphenyl-1,4-phenylenediamine (DPPDA) as well as in their phenoxyl/aminyl radicals...
Leveraging molecular dynamics, physicochemical, and structural analysis to explore OMP33-36 protein as a drug target in Acinetobacter baumannii: An approach against nosocomial infection [0.03%]
利用分子动力学、理化和结构分析探讨OMP33-36蛋白作为医院感染耐药菌鲍曼不动杆菌药物靶点的可能性
Sukriti Singh,Jyotsna Agarwal,Anupam Das et al.
Sukriti Singh et al.
The Acinetobacter baumannii is a member of the "ESKAPE" bacteria responsible for many serious multidrug-resistant (MDR) illnesses. This bacteria swiftly adapts to environmental cues leading to the emergence of multidrug-resistant variants, ...
Computational insights into the redox properties and electronic structures of [Tc=O]3+ complexes: Implications for 99mTc-radiopharmaceuticals [0.03%]
关于[Tc=O]+3配合物的氧化还原性质和电子结构的计算见解及其对99mTc放射药物的意义
M Perić,Z Milanović,M Mirković et al.
M Perić et al.
Technetium-99m plays a pivotal role in nuclear medicine, offering unique IMAGING capabilities due to its favorable physical and chemical properties. This study investigates the redox behavior and electronic structures of three representativ...
Inci Sardag,Zeynep Sevval Duvenci,Serkan Belkaya et al.
Inci Sardag et al.
Interleukin (IL) 37 is an anti-inflammatory cytokine belonging to the IL1 protein family. Owing to its pivotal role in modulating immune responses, elucidating the IL37 complex structures holds substantial therapeutic promise for various au...
Computer-aided drug design approaches for the identification of potent inhibitors targeting elongation factor G of Mycobacterium tuberculosis [0.03%]
针对结核分支杆菌延长因子G的计算机辅助药物设计研究抗菌活性先导化合物
Mushtaq Ahmad Wani,Aritra Banerjee,Prabha Garg
Mushtaq Ahmad Wani
Elongation factor G (EF-G) is essential for protein synthesis in Mycobacterium tuberculosis (Mtb), positioning it as a promising target for anti-tubercular drug development. This study employs Structure-Based Drug Design (SBDD) to identify ...
On topological characterizations and computational analysis of benzenoid networks for drug discovery and development [0.03%]
关于药物发现和开发的苯烯类网络的拓扑特征及计算分析
Pradeepa A,Arathi P
Pradeepa A
Topological indices are numerical invariants that provide key insights into the structural properties of molecular graphs and are crucial in predicting physio-chemical and biological activities. This paper applies established computational ...
DFT study of GaAs quantum dot and 5CB liquid crystal molecule interaction [0.03%]
基于DFT的GaAs量子点与5CB液晶分子相互作用研究
L S Elbakyan,D B Hayrapetyan,P A Mantashyan
L S Elbakyan
Liquid crystals (LC) are widely used in various optical devices due to their birefringence, dielectric anisotropy, and responsive behavior to external fields. Enhancing the properties of existing LCs through doping with nanoparticles, inclu...
Glipizide inhibits the glycation of alpha-crystallin: A combined in vitro and in silico approach in retinopathy management [0.03%]
用于视网膜病变管理的格列吡嗪抑制α-晶状体蛋白糖基化：一种结合体外和计算机模拟的方法
Ting Li,Bo Ma,Li Zhang et al.
Ting Li et al.
In human eye, structural proteins, known as crystallins, play a crucial role in maintaining the eye's refractive index. These crystallins constitute majority of the total soluble proteins found in the eye lens. Among them, α-crystallins (...