Binding of 1-(4-chloro-benzenesulfonyl)-4-hydroxy-pyrrolidine-2-carboxylic acid to human carbonic anhydrase II affects its structure and function: a multi-spectroscopic and molecular docking study [0.03%]
人碳酸酐酶II与1-(4-氯苯磺酰基)-4-羟基-吡咯烷-2-羧酸结合影响其结构和功能：多光谱及分子对接研究
Maryam Ahmadian,Sirous Ghobadi,Reza Khodarahmi et al.
Maryam Ahmadian et al.
The interaction between human carbonic anhydrase II (hCA II) and 1-(4-chloro-benzenesulfonyl)-4-hydroxy-pyrrolidine-2-carboxylic acid (CBHPCA) was inspected by applying different spectroscopic methods and molecular docking, as well. Kinetic...
Mutation-induced remodeling of the binding mechanism between GID4 and the PGLW peptide revealed by molecular dynamics simulations [0.03%]
分子动力学模拟揭示的突变诱导GID4和PGLW肽结合机制重构
Xule Zhao,Zhenning Zhang,Zehui Yin et al.
Xule Zhao et al.
GID4 functions as a substrate receptor in the Pro/N-degron pathway by recognizing peptides with an N-terminal proline. While the overall binding mode has been characterized, the residue-specific mechanism underlying peptide recognition rema...
Molecular modeling of the stability of the interaction of Sunda porcupine (Hystrix javanica) quill protein homologs with vascular endothelial growth factor receptor 2 (VEGFR-2) [0.03%]
苏门答腊豪猪刚毛蛋白同系物与血管内皮生长因子受体2(VEGFR-2)相互作用稳定性的分子建模研究
Nina Alexsandra,Maulida Mazaya,Andhika Yudha Prawira et al.
Nina Alexsandra et al.
Porcupines (Hystrix spp.) are widely distributed rodents known not only for their ecological roles but also for their traditional medicinal applications. In Indonesia, quills from species like Hystrix javanica, Hystrix sumatraensis, and Hys...
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Molecular dynamics study of the temperature responsiveness of Cd2+ ion and its DNA aptamer: conformational memory and temperature hysteresis [0.03%]
Cd2+离子及其DNA适配体温度响应性的分子动力学研究：构象记忆和温度滞后性
Lingfeng Jiang,Binyu Ran,Xueni Mo et al.
Lingfeng Jiang et al.
Cadmium ion (Cd2+) is a toxic environmental pollutant, and DNA aptamers are promising recognition elements for its detection. However, the dynamic response of aptamer-metal complexes to temperature cycling remains largely unexplored. Here, ...
Comparative modelling and MD-derived energetic fingerprints identify engineering hotspots in Purpureocillium lilacinum subtilisin-like S8 proteases [0.03%]
基于比较建模和MD衍生的能量指纹识别紫海链霉菌丝氨酸S8型蛋白酶的工程热点区
Xiujun Zhang,Li Liu,Qing Lv et al.
Xiujun Zhang et al.
Subtilisin-like serine proteases (family S8) secreted by the nematophagous fungus Purpureocillium lilacinum are widely involved in virulence-related processes during nematode infection and are therefore potential targets for biocontrol enha...
Comparative computational insights into tandem and non-tandem repeats in protein-DNA complexes [0.03%]
蛋白质-DNA复合物中串联重复和非串联重复的比较计算研究
Ravindran Nevetha,Samuel Selvaraj
Ravindran Nevetha
Proteins and DNA interact with each other to carry out various cellular functions. Internal repeats in proteins provides a structural and functional role in establishing these connections. This study offers an in-depth analysis of tandem an...
Mechanistic insights into the interaction of pyrene-based chalcone derivatives with bovine serum albumin: a combined spectroscopic and computational study [0.03%]
基于荧光光谱和分子对接的茋类黄酮与牛血清白蛋白相互作用机理研究
B Sudarshan Acharya,Thripthi Nagesh Shenoy,Dhanya Sunil et al.
B Sudarshan Acharya et al.
The interaction of small bioactive molecules with serum albumins plays a crucial role in their transport, distribution, and pharmacokinetic behaviour. In this study, the binding mechanism of pyrene-chalcone derivatives, including (2E)-1-phe...
Computational analysis of non-synonymous SNPs-induced structural perturbations and histone binding alterations in the PWWP domain of PWWP2A and PWWP2B proteins [0.03%]
计算分析非同义SNPs引起的PWWP2A和PWWP2B蛋白PWWP结构域中的结构扰动及组蛋白结合变化
Selvamani M,Swapna N,Iyappan Ramalakshmi Oviya et al.
Selvamani M et al.
PWWP2A and PWWP2B are chromatin-binding proteins that play a significant role by recognizing methylated histone tails, H3K36me3. Their genetic variants are less characterized when compared to other chromatin-binding proteins. Out of the 112...
Allosteric modulation of Drp1 by natural compounds for cardiac therapeutics: a molecular docking and dynamics study [0.03%]
天然化合物对Drp1的别构调节在心脏治疗中的作用：分子对接与动力学研究
Bhavya Somaplara Gangadharappa,Keerthana Ramji
Bhavya Somaplara Gangadharappa
Pathological mitochondrial fission driven by hyperactivation of the Drp1-MiD49 interaction contributes majorly to several cardiovascular diseases. Existing synthetic Drp1 inhibitors often lack selectivity between pathological and physiologi...