Modulating Enzyme's Conformational Space: Impact of Substrate Binding, Mode Alteration, and Active Site Mutation in DapC, an Aminotransferase Enzyme of Lysine Biosynthetic Pathway [0.03%]
底物结合、作用模式改变及活性位点突变对ε-氨基己二酸环化酶构象变化的影响研究
Sourav Manna,Sabyashachi Mishra
Sourav Manna
The microbial aminotransferase enzyme DapC is vital for lysine biosynthesis in various Gram-positive bacteria, including Mycobacterium tuberculosis. Characterization of the enzyme's conformational dynamics and identifying the key residues f...
Predicting Carbonic Anhydrase Binding Affinity: Insights from QM Cluster Models [0.03%]
碳酸酐酶结合自由能预测：从量子化学群集模型获得的见解
Mackenzie Taylor,Haedam Mun,Junming Ho
Mackenzie Taylor
A systematic series of QM cluster models has been developed to predict the trend in the carbonic anhydrase binding affinity of a structurally diverse dataset of ligands. Reference DLPNO-CCSD(T)/CBS binding energies were generated for a clus...
Molecular Dynamics Insights into Water Transport Mechanisms in Polyamide Membranes: Influence of Cross-Linking Degree [0.03%]
聚合物膜中交联度对水中传输机制的分子动力学研究
Chi Zhang,Guangle Bu,Lida Meng et al.
Chi Zhang et al.
Polyamide (PA) membranes are widely utilized in desalination and water treatment applications, yet the mechanisms underlying water transport within these amorphous polymer materials remain insufficiently understood. To gain more insight int...
Complementary Peptide Interactions Support the Ultra-Rigidity of Polymers of De Novo Designed Click-Functionalized Bundlemers [0.03%]
互补肽相互作用支持从头设计的点击官能化Bundlemer聚合物的超刚性性质
Dai-Bei Yang,Tianren Zhang,Jacquelyn E Blum et al.
Dai-Bei Yang et al.
Computationally designed 29-residue peptides yield tetra-α-helical bundles with D2 symmetry. The "bundlemers" can be bifunctionally linked via thiol-maleimide cross-links at their N-termini, yielding supramolecular polymers with unusually ...
Ion-Ion Structural Correlation and Dynamics of Water in Aqueous NaCl Solutions with a Wide Range of Concentrations [0.03%]
广泛浓度范围内NaCl水溶液中离子-离子结构关联及水的动力学性质
Khushika,Pritam Kumar Jana
Khushika
The behavior of water in concentrated ionic solutions, including supersaturated conditions, is crucial for numerous material and energy conversion processes and fundamental research. All electrolytes whether they "structure-make" or "struct...
Tale of Three Dithienylethenes: Following the Photocycloreversion with Ultrafast Spectroscopy and Quantum Dynamics Simulations [0.03%]
三芳硫茋光异构化反应的超快谱学和理论计算研究
Arkadiusz Jarota,Ewa Pastorczak
Arkadiusz Jarota
Photocycloreversion reactions of three diarylethene derivatives whose structures differ only in the placement of two sulfur atoms in the cyclopentene rings are investigated. Despite the minuscule differences between the molecules, both the ...
Binding of Homeodomain Proteins to DNA with Hoogsteen Base Pair [0.03%]
霍格思碱基对的 홈도메인 단백질-DNA 결합모드의 구조 및 특성
Kanika Kole,Jaydeb Chakrabarti
Kanika Kole
In DNA double helices, Hoogsteen (HG) base pairing is an alternative mode of Watson-Crick (WC) base pairing. HG bp has a different hydrogen bonding pattern than WC bp. We investigate here the binding energy of homeodomain proteins with a HG...
Greater Influence of Density on the Electrical Properties of an Organic Semiconductor Glass Compared to Molecular Orientation [0.03%]
密度对有机半导体玻璃电性能的影响大于分子取向的影响
Gwiwon Jang,Taewoo Kim,Junho Lee et al.
Gwiwon Jang et al.
Physical vapor deposition is widely used in the fabrication of organic light-emitting diodes and has the potential to adjust the density and orientation through substrate temperature control, which may lead to enhanced electrical performanc...
Structural and Dynamical Response of Lipid Bilayers to Solvation of an Amphiphilic Anesthetic [0.03%]
两亲性麻醉剂溶胀对脂质双层结构和动力学响应的影响
Adriana Šturcová
Adriana Šturcová
The structural response of 1,2-dimyristoyl-sn-glycero-3-phosphatidylcholine (DMPC)/water bilayers to addition and subsequent solvation of a small amphiphilic molecule - an anesthetic benzyl alcohol - was studied by means of solid-state NMR ...
Preferential Binding of a Long-Arm Porphyrin Ligand to Higher Order G-Quadruplex under Crowding Conditions [0.03%]
拥挤条件下长臂四吡咯配体优先结合高阶G-四链体结构
Di Song,Tingxiao Qin,Shuyi Yan et al.
Di Song et al.
Under conditions that are close to the real cellular environment, the human telomeric single-stranded overhang (∼200 nt) consisting of tens of TTAGGG repeats tends to form higher order structures of multiple G-quadruplex (G4) blocks. On ac...