In Silico Characterization of Bromo-DragonFLY Binding to the 5-HT2A Receptor: Molecular Insights Into a Potent Designer Psychedelic [0.03%]
溴代DragonFLY与5-HT2A受体结合的计算机表征：一种强大的设计致幻剂的分子见解
Syeda Sumayya Tariq,Urooj Qureshi,Mamona Mushtaq et al.
Syeda Sumayya Tariq et al.
Bromo-DragonFLY (BDF), a potent designer psychedelic drug with hallucinogenic properties, has recently emerged as a significant recreational substance. Named for its dragonfly-like molecular structure, BDF induces prolonged psychedelic effe...
AlphaFold Kinase Optimizer: Enhancing Virtual Screening Performance Through Automated Refinement of AlphaFold-Based Kinase Structures [0.03%]
基于AlphaFold的激酶结构自动化精炼以增强虚拟筛选性能：AlphaFold激酶优化器
Sergei Evteev,Yan Ivanenkov,Andrew Aiginin et al.
Sergei Evteev et al.
AlphaFold (AF) is a valuable tool for generating protein 3D structures, but its application in structure-based drug design is limited. In this study, we introduce AF Optimizer-a new deep learning-assisted approach that refines binding site ...
Kinetic Characterization of Inhibition of Cathepsins L and S by Peptides With Anticancer Potential [0.03%]
具有抗癌潜力的肽对猫淋巴蛋白酶和沙粒蛋白酶的抑制表征研究
Olga E Chepikova,Victoria I Bunik,Ivan V Rodionov et al.
Olga E Chepikova et al.
Cysteine cathepsins have been suggested as attractive therapeutic targets due to their critical role in several pathologies. In particular, inhibitors of cysteine cathepsins reduce the viability of tumor cells. The present study uses enzyme...
Functional Relevance of CASP16 Nucleic Acid Predictions as Evaluated by Structure Providers [0.03%]
基于结构提供者的预测，CASP16核酸预测的功能相关性如何？
Rachael C Kretsch,Reinhard Albrecht,Ebbe S Andersen et al.
Rachael C Kretsch et al.
Accurate biomolecular structure prediction enables the prediction of mutational effects, the speculation of function based on predicted structural homology, the analysis of ligand binding modes, experimental model building, and many other a...
Effect of L110M Mutation on the Structure and Stability of ATTR(105-115) Peptide Assembly: A Computational Study [0.03%]
计算研究L110M突变对ATTR(105-115)肽组装结构和稳定性的效应
Prabuddha Bhattacharya,Sumit Mittal
Prabuddha Bhattacharya
The mechanisms driving amyloid assembly have long intrigued structural biologists, as they offer insights into systemic fibrotic changes and the dynamic behavior of transthyretin (TTR) aggregation, crucial for developing amyloid-targeted th...
Andriy Kryshtafovych,Maciej Milostan,Marc F Lensink et al.
Andriy Kryshtafovych et al.
CASP (critical assessment of structure prediction) conducts community experiments to determine the state of the art in calculating macromolecular structures. The CASP data management system is continually evolving to address the changing ne...
Markovian Timescales of Intramolecular Disulfide Pairing in Cyclotides [0.03%]
环肽中的半胱氨酸残基形成二硫键的马尔科夫转换速率和时间尺度研究
Jayapriya Venkatesan,Durba Roy
Jayapriya Venkatesan
Kinetics of intramolecular disulphide pairing in a six-cysteine containing plant toxin peptide cycloviolacin O1 (CyO1) having a cyclic backbone and a cyclic cystine knot (CCK) is studied using a Hidden Markov Model (HMM) created from molecu...
Bernardo Bonilauri
Bernardo Bonilauri
The exponential growth of biomedical and life sciences literature, including research on amyloid biology, has made it increasingly challenging to track new discoveries and gain a comprehensive understanding of the evolution of specific rese...
MassiveFold Data for CASP16-CAPRI: A Systematic Massive Sampling Experiment [0.03%]
CASP16-CAPRI的MassiveFold数据：大规模采样试验系统性研究
Nessim Raouraoua,Marc F Lensink,Guillaume Brysbaert
Nessim Raouraoua
Massive sampling with AlphaFold2 has become a widely used approach in protein structure prediction. Here we present the MassiveFold CASP16-CAPRI dataset, a systematic, large-scale sampling of both monomeric and multimeric protein targets. B...
Critical Assessment of Protein Intrinsic Disorder Round 3 - Predicting Disorder in the Era of Protein Language Models [0.03%]
蛋白质内在无序性批判性评估第三轮——蛋白质语言模型时代下的无序性预测
Mahta Mehdiabadi,Alessio Del Conte,Maria Victoria Nugnes et al.
Mahta Mehdiabadi et al.
Intrinsic disorder (ID) in proteins is a complex phenomenon, encompassing a continuum from entirely disordered regions to structured domains with flexible segments. The absence of a ground truth for all forms of disorder, combined with the ...