Understanding the Roles of Secondary Shell Hotspots in Protein-Protein Complexes [0.03%]
了解二级壳热点在蛋白质-蛋白质复合物中的作用
Jayadevan Parvathy,Arangasamy Yazhini,Narayanaswamy Srinivasan et al.
Jayadevan Parvathy et al.
Hotspots are interfacial residues in protein-protein complexes that contribute significantly to complex stability. Methods for identifying interfacial residues in protein-protein complexes are based on two approaches, namely, (a) distance-b...
Unraveling the Structure-Function Relationship and Mechanism of an Important Spiro-Forming Nitrilase Using Metadynamics and Quantum Molecular Dynamics [0.03%]
利用元动力学和量子分子动力学解开一类重要内酰胺酶的构效关系及机制研究
Abhishek Kumar,Likith Muthuraj,Gladstone Sigamani et al.
Abhishek Kumar et al.
The nitrilase from Bacillus safensis (BsNIT) is a spiro-forming enzyme with significant potential in the bioremediation of nitrile pollutants such as benzonitrile and glutaronitrile. Despite its environmental and industrial relevance, its s...
Predicting Pose Distribution of Protein Domains Connected by Flexible Linkers Is an Unsolved Problem [0.03%]
柔性连接子连接的蛋白质结构域的构象分布预测仍是一个未解决问题
Allen C McBride,Feng Yu,Edward H Cheng et al.
Allen C McBride et al.
In CASP16, we assessed the ability of computational methods to predict the distribution of relative orientations of two domains tethered by a flexible linker. The range of interdomain distances and orientations (poses) of such domain-linker...
Practical Outcomes From CASP16 for Users in Need of Biomolecular Structure Prediction [0.03%]
第十届关键氨基酸项目会议(CASP)中的结构预测竞赛及相关问题探讨
Luciano A Abriata,Matteo Dal Peraro
Luciano A Abriata
The 16th Critical Assessment of Structure Prediction benchmarked advancements in biomolecular modeling, particularly in the context of AlphaFold 2 and 3 systems. Protein monomer and domain prediction is largely solved, with barely any space...
Review
Proteins. 2025 Oct 15. DOI:10.1002/prot.70078 2025
Fibrinogen αC-Domain Derived From Group 1 Allergen of Dermatophagoides microceras Modulates Cell Adhesion in Human Bronchial Epithelial Cells [0.03%]
微嗜皮姑布氏短须螨1组过敏原衍生的纤维蛋白原αC区调控人支气管上皮细胞粘附作用
Chia-Yang Lin,Hao-Ruei Hsu,Jiunn-Liang Ko et al.
Chia-Yang Lin et al.
House dust mites (HDMs) allergens are major contributors to allergic asthma, with their protease activity playing a critical role in airway inflammation. Der m 1, a Group 1 HDMs allergen from Dermatophagoides microceras, is a cysteine prote...
Protein Target Highlights in CASP16: Insights From the Structure Providers [0.03%]
CASP16蛋白质目标亮点：结构提供者的见解
Leila T Alexander,Océane M Follonier,Andriy Kryshtafovych et al.
Leila T Alexander et al.
This article presents an in-depth analysis of selected CASP16 targets, with a focus on their biological and functional significance. The authors highlight the most relevant features of the target proteins and discuss how well these were rep...
Protein-Ligand Structure Prediction by Template-Guided Ensemble Docking Strategy [0.03%]
基于模板引导的系综对接策略进行蛋白质-配体结构预测
Keqiong Zhang,Qilong Wu,Sheng-You Huang
Keqiong Zhang
In the 15th Critical Assessment of Techniques for Structure Prediction (CASP15), the category of protein-ligand complexes was introduced to advance the development of protein-ligand structure prediction techniques. CASP16 further expanded t...
Distinctive Properties of Mla Proteins Differentiate Them From Classical ABC Transporter Components [0.03%]
MLA蛋白的独特性质使其有别于经典的ABC转运蛋白组件
Angshu Dutta,Smit Patel,Shankar Prasad Kanaujia
Angshu Dutta
In Gram-negative bacteria, the non-canonical ABC transporter, namely, maintenance of lipid asymmetry (Mla) system, ferries phospholipids (PLs) between the inner (IM) and outer (OM) membranes to preserve the PL asymmetry of the OM. The syste...
Comparative Analysis of Deep Learning-Based Algorithms for Peptide Structure Prediction [0.03%]
基于深度学习的肽结构预测算法比较分析
Clément Sauvestre,Jean-François Zagury,Florent Langenfeld
Clément Sauvestre
While of primary importance in both the biomedical and therapeutic fields, peptides suffer from a relative lack of dedicated tools to predict efficiently and accurately their 3D structures despite being a crucial step in understanding their...
Assessment of Pharmaceutical Protein-Ligand Pose and Affinity Predictions in CASP16 [0.03%]
CASP16药物蛋白质-配体构象和亲和力预测的评估
Michael K Gilson,Jerome Eberhardt,Peter Škrinjar et al.
Michael K Gilson et al.
The protein-ligand component of the 16th Critical Assessment of Structure Prediction (CASP16) challenged participants to predict both binding poses and affinities of small molecules to protein targets, with a focus on drug-like compounds fr...