The use of machine learning interatomic potentials for the verification of experimental molecular crystal structures [0.03%]
基于机器学习的相互作用原子势能用于实验分子晶体结构验证
M Hušák,F Fňukal,J Čejka
M Hušák
A correctly solved crystal structure should agree with the experimental data, and its geometry should correspond to a local minimum on the potential energy surface (PES). The idea of verifying crystal structure solutions by comparing them w...
Richard Henderson,S Samar Hasnain
Richard Henderson
Single-particle cryoEM has made visualization of biological molecules and their complexes at high resolution possible without the need for crystallization. The last decade has seen a rapid growth in the number of structures determined by cr...
Quantifying optical scattering losses in pump-probe serial femtosecond crystallography experiments [0.03%]
皮秒泵浦探测X射线自由电子激光晶体学实验中的光学散射损耗量化研究
Thomas R M Barends,Alexander Gorel,Stanisław Niziński et al.
Thomas R M Barends et al.
Ultrafast pump-probe serial femtosecond crystallography (SFX) experiments are typically performed with extremely high excitation laser fluence to maximize the occupancy of the light-induced state. This has been justified by assuming that a ...
Gautam Radhakrishna Desiraju
Gautam Radhakrishna Desiraju
The field of structural chemistry has been significantly reshaped by the development of crystal engineering, a subject focused on the strategic design of molecular solids with specific properties. Central to this advancement is the concept ...
Towards light-coupled sample preparation for time-resolved cryoEM studies [0.03%]
朝向光耦合样品制备用于时间分辨低温EM研究
Kyprianos Hadjidemetriou,Sofia Jaho,Pierre Aller et al.
Kyprianos Hadjidemetriou et al.
The dynamic nature of protein and macromolecular complexes means that the capture of multiple sequential states along a reaction pathway can provide much greater insight into function than that obtained from a single static structure. We pr...
Cryo-EM analysis of cooperative conformational changes in the SARS-CoV-2 spike protein trimer [0.03%]
SARS-CoV-2刺突蛋白三聚体合作构象变化的低温电镜分析
Qiyu Wang,Spencer Cholak,Geoffrey Woollard et al.
Qiyu Wang et al.
The entry of SARS-CoV-2 into cells is mediated by a trimeric spike protein that utilizes its receptor-binding domain (RBD) to engage with the cell surface receptor ACE2, with each protomer capable of shuttling between an `up' conformation t...
Towards time-resolved MicroED grid preparation using mix-and-inject gas dynamic virtual nozzles [0.03%]
基于气体动力学虚拟喷嘴的混合与注入定时解析MicroED数据收集网格准备方法研究
Jacob A Summers,Niko W Vlahakis,Kara A Zielinski et al.
Jacob A Summers et al.
Recent progress in gas dynamic virtual nozzle (GDVN) technologies in combination with high-brilliance synchrotron and X-ray free-electron lasers (XFELs) has allowed the visualization of protein dynamics in crystallo by mixing macromolecular...
How cryoEM has advanced our understanding of bacteriophages and bacteriocins targeting Clostridioides difficile [0.03%]
单颗粒冷冻电镜在艰难梭菌噬菌体和杀菌素研究中的应用进展
Per A Bullough,Jason S Wilson,Hannah L Berry et al.
Per A Bullough et al.
We review the structural and functional characteristics of bacteriophages and bacteriocins (diffocins) that specifically target Clostridioides difficile, a significant healthcare concern due to its role in nosocomial infections. The advent ...
CryoEM structures reveal allosteric regulation of the catalytic activity of the multi-protein human MAT enzyme complexes [0.03%]
cryo-EM结构揭示了人类MAT酶复合物催化活性的别构调节
Faisal T Khaja,Reedhi Vara,Louie P Aspinall et al.
Faisal T Khaja et al.
S-Adenosyl methionine (SAMe), the biological methyl donor essential for sustaining the life of most complex organisms, is the second most widely used cofactor, after ATP, in biochemical reactions and is synthesized by the enzyme methionine ...
Cryo-EM-guided subtractive optimization of a novel VCP/p97 inhibitor [0.03%]
基于低温电子显微镜结构优化新型VCP/p97抑制剂
Jason Crawford,Ravi Munuganti,Charles Leung et al.
Jason Crawford et al.
We report the cryo-EM structure-guided discovery of GND-135, a novel small-molecule inhibitor of the VCP/p97 AAA ATPase that demonstrates efficient inhibition of VCP/p97 in biochemical, cellular, and pharmacokinetic assays and in a tumor ef...