Cooperativity in Enzyme-Substrate Complex Formation in Nitrogenase-like Dark Operative Protochlorophyllide Oxidoreductase (DPOR) [0.03%]
类氮酶暗操作原叶绿素酸酯氧化还原酶(DPOR)中酶底物复合体形成过程中的协同作用
Giada Bedendi,Plinio Maroni,Ross D Milton
Giada Bedendi
Dark-operative protochlorophyllide oxidoreductase (DPOR) performs the stereoselective two-electron reduction of protochlorophyllide to chlorophyllide. Importantly, like nitrogenase, DPOR has two functional and coupled substrate reduction si...
Delta-Augmented Subsystem Density Functional Theory: A Study Across Diverse Systems [0.03%]
增强子系统密度泛函理论：不同体系上的应用研究
Michela Pauletti,Marcella Iannuzzi,Vladimir V Rybkin
Michela Pauletti
In this study, we expand upon and benchmark the Kim-Gordon method (KG), a subsystem density functional theory (DFT) approach appended with a machine-learned correction to compensate for errors in the kinetic energy term and thereby match Ko...
Physics-Informed and Equivariant Machine Learning for Molecular Dipole Moment Prediction [0.03%]
基于物理原理和等变的机器学习分子偶极矩预测方法
Ke Chen,Sandra Luber
Ke Chen
Accurate prediction of molecular electric dipole moments is crucial for determining molecular properties and understanding molecular reactivity. Recent developments in equivariant machine learning enable direct prediction of electric dipole...
From Experimental Planning to Autonomous Discovery: The Changing Role of Design of Experiments in Nanotechnology [0.03%]
从实验设计到自主发现：纳米技术中试验设计角色的变化与发展
Miroslava Nedyalkova,Vasil Simeonov,Marco Lattuada
Miroslava Nedyalkova
Design of Experiments (DoE) is increasingly reshaping how nanomaterials are discovered, optimized, and understood, enabling a shift from empirical trial-and-error toward predictive, knowledge-driven design. As nanotechnology advances toward...
Leveraging the Potential of Machine-Learning Interatomic Potentials for QM/MM Simulations [0.03%]
利用机器学习相互作用势以增强QM/MM模拟能力的潜力
Antonia S Kuhn,Igor Gordiy,Felix Pultar et al.
Antonia S Kuhn et al.
Machine-learning interatomic potentials (MLIPs) are increasingly used to replace computationally expensive quantum-mechanical (QM) calculations to obtain the energies and forces in ab initio or multiscale molecular dynamics (MD) simulations...
High-Accuracy Molecular Simulations with Machine-Learning Potentials and Semiclassical Approximations to Quantum Dynamics [0.03%]
基于机器学习势和 semiclassics 近似量子动力学的高精度分子模拟
Valerii Andreichev,Jindra Dušek,Markus Meuwly et al.
Valerii Andreichev et al.
Accurate simulations of molecules require high-level electronic-structure theory in combination with rigorous methods for approximating the quantum dynamics. Machine-learning approaches can significantly reduce the computational expense of ...
Stefan Vučković
Stefan Vučković
Editorial
Chimia. 2026 May 27;80(5):289. DOI:10.2533/chimia.2026.289 2026
Perspectives for the Study of 18O Isotope Effects of Enzymatic Phosphoryl Transfer Reactions by ESI-Orbitrap MS [0.03%]
基于ESI Orbitrap质谱的酶促磷酸转移反应同位素效应研究展望
Nora M Bernet,Thomas B Hofstetter
Nora M Bernet
Isotope effects play an important role in investigating enzymatic phosphoryl transfer reactions, which are central in biochemical pathways and environmental metabolism. However, resolving different isotope effects for mechanistic insights i...
Overcoming Limitations for Ultrasensitive In Situ pH Measurements in Marine Waters while Maintaining Traceability to Primary Standards [0.03%]
在海水环境中实现高灵敏原位pH测量及其与一级标准溯源性的研究报告
Robin Nussbaum,Eric Bakker
Robin Nussbaum
Historically, pH was defined by Sørensen as the negative logarithm of the hydrogen ion activity. Today, primary pH standards are prepared and characterized by electrochemical measurements performed in metrological institutes. As such stand...
Bio-Inspired Stable {Co4O4} Molecular Catalyst for the Oxygen Evolution Reaction [0.03%]
受生物启发的氧释放反应分子催化剂{Co4O4}
Shagnkun Li,Greta R Patzke
Shagnkun Li
Developing stable and efficient molecular water oxidation catalysts is crucial for renewable energy conversion. Cubic {Co4O4} complexes are promising oxygen-evolution-reaction (OER) catalysts because they combine molecular precision with bi...