Chitra Karki,Yuejiao Xian,Yixin Xie et al.
Chitra Karki et al.
One quarter of the world's population are infected by Mycobacterium tuberculosis (Mtb), which is a leading death-causing bacterial pathogen. Recent evidence has demonstrated that two virulence factors, ESAT-6 and CFP-10, play crucial roles ...
Predicting mucin-type O-Glycosylation using enhancement value products from derived protein features [0.03%]
基于衍生蛋白质特征的增强值产物预测黏蛋白型O-连接糖基化位点
Jonathon E Mohl,Thomas Gerken,Ming-Ying Leung
Jonathon E Mohl
Mucin-type O-glycosylation is one of the most common post-translational modifications of proteins. This glycosylation is initiated in the Golgi by the addition of the sugar N-acetylgalactosamine (GalNAc) onto protein Ser and Thr residues by...
Computational Characterization of Mutations in Cardiac Troponin T Known to Cause Familial Hypertrophic Cardiomyopathy [0.03%]
计算表征已知可导致家族性肥厚型心肌病的心脏原肌球蛋白T突变特征
Pia J Guinto,Edward P Manning,Steven D Schwartz et al.
Pia J Guinto et al.
Cardiac Troponin T (cTnT) is a central modulator of thin filament regulation of myofilament activation. The lack of structural data for the TNT1 tail domain, a proposed α-helical region, makes the functional implications of the FHC mutatio...
Accuracy of continuum electrostatic calculations based on three common dielectric boundary definitions [0.03%]
基于三种普通介电常数边界定义的连续静电计算的准确性
Alexey V Onufriev,Boris Aguilar
Alexey V Onufriev
We investigate the influence of three common definitions of the solute/solvent dielectric boundary (DB) on the accuracy of the electrostatic solvation energy ΔGel computed within the Poisson Boltzmann and the generalized Born models of imp...
Robert J Petrella
Robert J Petrella
Physics-based computational approaches to predicting the structure of macromolecules such as proteins are gaining increased use, but there are remaining challenges. In the current work, it is demonstrated that in energy-based prediction met...
Brandon Campbell,Marharyta Petukh,Emil Alexov et al.
Brandon Campbell et al.
A large fraction of proteins function as homodimers, but it is not always clear why the dimerization is important for functionality since frequently each monomer possesses a distinctive active site. Recent work (PLoS Computational Biology, ...
Distinct mechanisms of a phosphotyrosyl peptide binding to two SH2 domains [0.03%]
含磷酸酪氨酸肽与两个不同SH2结构域结合的机制研究
Xiaodong Pang,Huan-Xiang Zhou
Xiaodong Pang
Protein phosphorylation is very common post-translational modification, catalyzed by kinases, for signaling and regulation. Phosphotyrosines frequently target SH2 domains. The spleen tyrosine kinase (Syk) is critical for tyrosine phosphoryl...
Guo-Wei Wei
Guo-Wei Wei
This work extends our earlier two-domain formulation of a differential geometry based multiscale paradigm into a multidomain theory, which endows us the ability to simultaneously accommodate multiphysical descriptions of aqueous chemical, p...
On the Modeling of Polar Component of Solvation Energy using Smooth Gaussian-Based Dielectric Function [0.03%]
基于光滑高斯函数的介电模型在描述溶剂化作用能中的偶极相互作用项中的应用研究
Lin Li,Chuan Li,Emil Alexov
Lin Li
Traditional implicit methods for modeling electrostatics in biomolecules use a two-dielectric approach: a biomolecule is assigned low dielectric constant while the water phase is considered as a high dielectric constant medium. However, suc...