Molecular dynamics simulations of human L-asparaginase1: Insights into structural determinants of enzymatic activity [0.03%]
人L-天冬氨酶分子动力学模拟研究：关于催化活性的结构决定因素的新见解
Ana Virginia Frota Guimarães,Natália Fernandes Frota,Marcos Roberto Lourenzoni
Ana Virginia Frota Guimarães
The l-asparaginase enzyme is used in cancer therapy, mainly acute lymphoid leukemia (ALL). Commercial enzymes (EcASNase2) cause adverse reactions during treatment, such as immunogenicity. A human enzyme could be a non-immunogenic substitute...
Density functional theory-based analyses on selective gas separation by β-PVDF-supported ionic liquid membranes [0.03%]
基于密度泛函理论的β-聚偏二氟乙烯支撑离子液体膜的选择性气体分离性能分析
Ranjini Sarkar,Tarun Kumar Kundu
Ranjini Sarkar
Finding proper candidates for polymer-supported ionic liquid (IL)-based gas separating membranes is a challenge. The current article elucidates the quantum chemical perspective of the selective gas adsorption efficiency, from a mixture of C...
Identification of new alpha-synuclein fibrillogenesis inhibitor using in silico structure-based virtual screening [0.03%]
基于结构的虚拟筛选鉴定新的α-突触核蛋白纤维化抑制剂
Mehdi Sahihi,Fatma Gaci,Isabelle Navizet
Mehdi Sahihi
Abnormal aggregation and accumulation of alpha-synuclein (αSN) in existing neurons is associated with Parkinson's disease (PD) as one of the age-related neurodegenerative disorders. Inhibition of αSN fibrillogenesis could be considered as...
Modeling protein structures with the coarse-grained UNRES force field in the CASP14 experiment [0.03%]
在CASP14实验中用粗粒化UNRES力场模拟蛋白质结构
Anna Antoniak,Iga Biskupek,Krzysztof K Bojarski et al.
Anna Antoniak et al.
The UNited RESidue (UNRES) force field was tested in the 14th Community Wide Experiment on the Critical Assessment of Techniques for Protein Structure Prediction (CASP14), in which larger oligomeric and multimeric targets were present compa...
Revertant mutation V48G alters conformational dynamics of highly drug resistant HIV protease PRS17 [0.03%]
回复突变V48G改变强耐药人免疫缺陷病毒蛋白酶PRS17构象动力学
Shelley H Burnaman,Daniel W Kneller,Yuan-Fang Wang et al.
Shelley H Burnaman et al.
Drug resistance is a serious problem for controlling the HIV/AIDS pandemic. Current antiviral drugs show several orders of magnitude worse inhibition of highly resistant clinical variant PRS17 of HIV-1 protease compared with wild-type prote...
Systematic transition modeling analysis in the MEF2B-DNA binding interface due to Y69H and K4E variants [0.03%]
MEF2B-DNA结合界面的系统转换建模分析（由于Y69H和K4E变异）
Ayisha Zia,Sajid Rashid
Ayisha Zia
Transcriptional coactivator myocyte enhancer factor 2B (MEF2B) mutations are the most common cause of germinal center-derived B-cell non-Hodgkin lymphoma. Despite well-established contributions in lymphomagenesis, the structure-function par...
Computational investigations on kinetics of reaction between t-butanol and OH radical and ozone formation potential [0.03%]
叔醇和羟基自由基反应动力学的理论研究及臭氧生成潜势分析
Shemphang Hynniewta,Makroni Lily,Asit K Chandra
Shemphang Hynniewta
The kinetics of the gas-phase atmospheric reaction of t-butanol with OH radicals is computationally studied using the CCSD(T)/aug-cc-pVTZ//M06-2X/6-311++G(d,p) level of calculation. The rate coefficients are evaluated for a wide temperature...
Molecular dynamics simulations of allosteric motions and competitive inhibition of the Zika virus helicase [0.03%]
寨卡病毒解旋酶别构效应的分子动力学模拟及竞争性抑制研究
Bryan A Raubenolt,Katy Wong,Steven W Rick
Bryan A Raubenolt
The 2015 Zika outbreak sparked major global concern and emphasized the reality and dangers still posed by mosquito borne pathogens. While efforts have been made to develop a vaccine and other therapeutics, there is still a great demand for ...
Catalytic CO oxidation reaction over N-substituted graphene nanoribbon with edge defects [0.03%]
具有边缘缺陷的N取代石墨烯纳米带催化CO氧化反应
Mehdi D Esrafili,Parisasadat Mousavian
Mehdi D Esrafili
Density functional theory calculations, including dispersion effects, are used to demonstrate how substitutional nitrogen atoms can improve the catalytic reactivity of graphene nanoribbons (GNR) with edge defects in the CO oxidation process...
A DFT investigation of lithium adsorption on graphenes as a potential anode material in lithium-ion batteries [0.03%]
石墨烯用作锂离子电池阳极材料时锂吸附的密度泛函理论研究
L A De Souza,G Monteiro de Castro,L F Marques et al.
L A De Souza et al.
We present a detailed study of the Li+ ion adsorption on two different hydrogenated carbon nanostructures, namely as pristine graphene (PG) and topologic Stone-Wales defective graphene (SWG) using the density functional theory (DFT). The st...