Real-Space Local Dynamics in 1,2,3-Triazole Using Inelastic Neutron Scattering [0.03%]
利用非弹性中子散射研究1,2,3-三唑的实空间局域动力学
Yuya Shinohara,Takuya Iwashita,Masahiro Nakanishi et al.
Yuya Shinohara et al.
Enhancing proton transport in polymer electrolytes is crucial for advancing next-generation solid-state batteries, yet our understanding of proton conductivity in nonaqueous environments remains limited due to a lack of atomic-scale insight...
Effect of the Locally Excited State on Symmetry-Breaking Charge Transfer and Transition Dipole Moment in Quadrupolar Molecules with Inverse Level Order [0.03%]
局部激发态对逆能级顺序偶极分子对称性破缺电荷转移和跃迁偶极矩的影响
Tatyana V Mikhailova,Valentina A Mikhailova,Anatoly I Ivanov
Tatyana V Mikhailova
The symmetry-breaking charge transfer (SBCT) in quadrupolar molecules with normal and inverse level orders (LOs) (the lowest excited state is odd or even) is theoretically investigated. The effect of the locally excited state (LES) on SBCT ...
Jinyu Man,Jiao Chen,Zonglin Gu
Jinyu Man
Alzheimer's disease (AD) has emerged as one of the most formidable and prevalent neurodegenerative disorders, posing a significant threat to global public health, particularly among the aging population. A growing body of evidence has estab...
Discovery of Solubilizers to Enhance the Swelling Kinetics of Epoxy SU-8 via Virtual Screening [0.03%]
基于虚拟筛选的溶剂发现及其对环氧SU-8热力学调控研究
Chen Li,Yinqiao Zhang,Fanxing Zhang et al.
Chen Li et al.
The slow swelling kinetics of SU-8 epoxy resist hinders its removal in semiconductor fabrication processes. To accelerate solubilizer discovery for swelling, we developed a virtual screening framework integrating molecular dynamics (MD) and...
Design Rules for Expanding PAM Compatibility in CRISPR-Cas9 from the VQR, VRER and EQR variants [0.03%]
来自VQR、VRER和EQR变异体的CRISPR-Cas9的PAM兼容性扩展设计规则
Francisco Vieyra,Chinmai Pindi,George P Lisi et al.
Francisco Vieyra et al.
Expanding the range of Protospacer Adjacent Motifs (PAMs) recognized by CRISPR-Cas9 is essential for broadening genome-editing applications. Here, we combine molecular dynamics simulations with graph-theory and centrality analyses to dissec...
TorchANI-Amber: Bridging Neural Network Potentials and Classical Biomolecular Simulations [0.03%]
桥接神经网络电势和经典生物分子模拟的TorchANI-Amber模块
Ignacio Pickering,Jonathan A Semelak,Jinze Xue et al.
Ignacio Pickering et al.
In this work we introduce TorchANI-Amber, an interface for routine molecular dynamics simulations of biomolecular systems using ANI-style machine learning potentials. TochANI-Amber incorporates the ANI neural network potentials into the Amb...
Design of Carbon Nanotube Inhibitors for Main Proteinase of SARS-CoV-2: A Combined Deep Learning and Molecular Dynamics Simulation Study [0.03%]
基于深度学习和分子动力学模拟的SARS-CoV-2主要蛋白酶碳纳米管抑制剂设计研究
Yunju Zhang,Zechen Wang,Yanmei Yang et al.
Yunju Zhang et al.
The rapid development of machine learning (ML) and deep learning (DL) methods provides new opportunities for innovative drug discovery. While these techniques are widely used in docking organic molecules (drugs) with protein, an evaluation ...
Nucleotide Exchange Mechanism Involving Angle-Dependent Rate Constants Extracted from F1-ATPase Single-Molecule Rotation Trajectories [0.03%]
F1-ATPase单分子旋转轨迹中提取的角度依赖速率常数参与的核苷酸交换机制
Sándor Volkán-Kacsó,Ricardo A Matute,Maria-Elisabeth Michel-Beyerle et al.
Sándor Volkán-Kacsó et al.
Evidence has been mounting that in the rotational cycle of F1-ATPase there is a concerted ATP binding and ADP release that yields a million-fold acceleration in the rate of the product ADP release. We developed a theory of reaction kinetics...
Quantum Chemistry Investigation of Equilibria of Molecular Switches in Solution: Thermodynamics and UV/Visible Absorption Spectra [0.03%]
溶液中分子开关平衡的量子化学研究：热力学和UV/可见吸收光谱
Freddy Zutterman,Jean Quertinmont,Benoît Champagne
Freddy Zutterman
A composite high-level wave function approach has been designed to calculate the differences in energy between the different forms of molecular switches. This approach to calculate the reaction Gibbs free energies includes (i) MP2 determina...
Giulia Dall&#x;Osto,Ornella Vaccarelli,Dmitry Malyshev et al.
Giulia Dall&#x;Osto et al.
Raman spectroscopy is a highly informative technique that is routinely used to analyze the chemical bonds in molecules, such as peptides. However, while Raman spectra of aqueous single amino acids are well-characterized, proteins and peptid...