l-DOPA-Containing Protein Autoxidation: An Empirical Valence Bond Simulation of the Rate-Limiting Step [0.03%]
含左旋多巴蛋白质自动氧化的速率控制步骤的实证价键模拟研究
Gabriel Oanca,Alja Prah,Johan Åqvist et al.
Gabriel Oanca et al.
Parkinson's disease is a debilitating neurodegenerative disorder currently affecting ten million people worldwide. l-DOPA, or levodopa, is a crucial drug in addressing this issue, being a precursor of dopamine, a neurotransmitter which regu...
Improvement of Protein Structure Modeling Upon Coarse Grained Force Field Augmentation with Multitorsional Potentials Demonstrates the Significance of Along-Chain Coupling of Local Conformational States in Protein Folding [0.03%]
基于多扭环势的粗粒度力场增强改进了蛋白质结构模型，证明了沿链局部构象状态耦合在蛋白质折叠中的重要性
Elizaveta F Petrusevich,Adam Liwo
Elizaveta F Petrusevich
Continuing our work (Petrusevich, E. F.; Liwo, A. J. Phys. Chem. B 2025, 129, 7119-7133), in which the multitorsional potentials accounting for α-helix formation cooperativity, Umtorf, have been implemented in the coarse-grained UNRES forc...
Multidimensional pH-Temperature Mapping of SABRE-SHEATH 13C Hyperpolarization of [1-13C]Pyruvate [0.03%]
用于[1-13C]乳酸盐的SABRE-SHEATH超极化的多维度PH-温度图
Isaiah Adelabu,Joseph Gyesi,Md Raduanul H Chowdhury et al.
Isaiah Adelabu et al.
Hyperpolarized [1-13C]pyruvate has emerged as a next-generation molecular probe for in vivo metabolic flux imaging in deep tissue. This molecular contrast agent is now under evaluation in over 50 clinical trials, according to clinicaltrials...
Parametrized, Transferable Classical Density Functional Theory for Alkane/Alkene Separation in Cationic Zeolites [0.03%]
用于阳离子粘土中烷烃/烯烃分离的参数化、可转移的经典密度泛函理论
Tiong Wei Teh,André Kowoll,Gernot Bauer et al.
Tiong Wei Teh et al.
We present a classical density functional theory (DFT) enhanced with a binary solid-fluid interaction parameter, ksi, for the accurate and efficient prediction of the adsorption of small alkane/alkene mixtures in cation-exchanged zeolites. ...
Sequence and Force Effects on ssDNA Translocation through a Protein Nanopore: Coarse-Grained Steered Molecular Dynamics Simulations [0.03%]
通过蛋白质纳米孔中单链DNA传输的序列和力效应：粗粒化牵拉分子动力学模拟
Cagla Okyay,Jérôme Mathé,Nathalie Basdevant
Cagla Okyay
Protein nanopores are highly effective for single-molecule studies, especially in the context of single-stranded DNA (ssDNA) translocation. Previous experiments have successfully distinguished between purine and pyrimidine bases and reveale...
Han Zhou,Tao Zhou,Shiwei Yan
Han Zhou
The tumor suppressor protein p53 is one of the most frequently mutated proteins in cancer cells and is a critical target for anticancer therapies. In the nucleus, the p53 core domain binds DNA response elements as a tetramer to regulate gen...
Computational Hydropathy Analysis of BamA Bacterial Outer Membrane Protein and Its Mutants [0.03%]
巴胺细菌外膜蛋白及其突变体的计算水合势分析
Connor Farquhar,Greta L Hightower,Jackson T Forlenza et al.
Connor Farquhar et al.
Outer Membrane Proteins (OMPs) are essential to the physiology of Gram-negative bacteria and are attractive targets for antimicrobial therapies. Their folding and insertion into the outer membrane are orchestrated by the β-barrel assembly ...
Long-Range Interactions in High-Dimensional Neural Network Potentials: A Benchmark Study for Small Organic Molecules [0.03%]
关于小有机分子高维神经网络势长程作用的基准研究
Nguyen Thien Phuc Tu,Alexander L M Knoll,Jörg Behler et al.
Nguyen Thien Phuc Tu et al.
Many machine learning potentials (MLPs) rely on representations of the total energy in terms of the positions of the atoms in their local environment, using either a cutoff radius or a limited number of message-passing layers. This restrict...
Influence of Polymerization and Restricted Dipole Motion on the Dielectric Constants of Ionic Liquids [0.03%]
聚合物化和限制偶极运动对离子液体介电常数的影响
Cameron J Shock,Amalie L Frischknecht,Mark J Stevens et al.
Cameron J Shock et al.
We employ molecular dynamics simulations using the Stockmayer fluid (SF) model, in which ionic groups are treated as charged dipolar spheres, to study the dielectric constants of ionic liquids (ILs) and polymerized ionic liquids (PILs). The...
C Sommerfeld,W Paul
C Sommerfeld
We present computer simulations of the dimerization process of three different parathyroid horomone (PTH) segments, PTH34, PTH42, and PTH84. A thermodynamic analysis reveals that the aggregation is driven and determined by the N-terminal se...