Daria Gusew,Carl G Henning Hansen,Kresten Lindorff-Larsen
Daria Gusew
Much of our mechanistic understanding of the functions of biological macromolecules is based on static structural experiments, which can be modelled either as single structures or conformational ensembles. While these provide us with invalu...
Resolving structural heterogeneity in situ through cryogenic electron tomography [0.03%]
基于cryo-ET的技术来原位解析结构异质性
Jackson Carrion,Joseph H Davis
Jackson Carrion
Cryogenic electron tomography (cryoET) has emerged as a powerful tool for studying the structural heterogeneity of proteins and their complexes, offering insights into macromolecular dynamics directly within cells. Driven by recent computat...
Recent advances in machine learning predictions of protein-ligand binding affinities [0.03%]
机器学习预测蛋白质-配体结合亲和力的最新进展
Jian Jiang,Daixin Li,Guilin Wang et al.
Jian Jiang et al.
Accurately predicting protein-ligand binding affinities is a central task in rational drug design, as it directly influences hit discovery, lead optimization, and compound prioritization. Traditional approaches often suffer from limited acc...
Target engagement in bacterial and protozoan pathogens: in vitro and cellular assays for drug discovery [0.03%]
细菌和原生动物病原体的作用靶点研究：药物发现的体外及细胞水平测定方法
Priscila Z Ramos,Carolina M C Catta-Preta,Rafael M Couñago
Priscila Z Ramos
Target engagement (TE) assays are essential for confirming on-target activity, guiding medicinal chemistry, and linking molecular interactions to phenotypic outcomes. Despite their success in human drug discovery, their application to bacte...
Richard G Held
Richard G Held
The unrealized goal of cryo-electron tomography (cryo-ET) is to visualize every protein within its cellular context. Such capability would enable molecular resolution mapping of three-dimensional protein topography and structure determinati...
Kedar Sharma,Mario J Borgnia
Kedar Sharma
Cryo-electron microscopy has become the preferred method for determining structures of macromolecular complexes both in isolation, using single particle analysis, and in their cellular contexts, using cryo-electron tomography (Cryo-ET) comb...
Recent advances in artificial intelligence-driven biomolecular dynamics simulations based on machine learning force fields [0.03%]
基于机器学习力场的智能驱动生物分子动力学模拟研究进展
Taoyong Cui,Yutao Zhou,Tong Wang
Taoyong Cui
Molecular dynamics simulations are crucial for investigating biomolecular mechanisms. The success of these simulations hinges on the accuracy, efficiency, and generalizability of the underlying force field. While classical molecular force f...
Adam W Smith,Francisco N Barrera
Adam W Smith
Receptor tyrosine kinases (RTKs) control myriads of cellular functions. RTKs are paradigmatic examples of receptors where activity is directly dependent on quaternary structure. In most cases, the monomeric RTK is inactive, and function ari...
Strategies for studying discrete heterogeneity in situ using cryo-electron tomography [0.03%]
利用冷冻电子断层扫描技术就地研究离散异质性的策略
Alberto Bartesaghi
Alberto Bartesaghi
Structural variability plays a crucial role in enabling biological function, as the ability of proteins to adopt multiple conformations allows them to perform diverse cellular tasks. Cryo-electron tomography combined with subtomogram averag...
Editorial overview [0.03%]
编者按
Hoi Sung Chung,Francesca M Marassi
Hoi Sung Chung