Optimization of Random Phase Approximation Calculations for Improved Energies of Molecules, Solids, and Surfaces [0.03%]
优化随机相位近似计算以改善分子、固体和表面的能量
Neung-Kyung Yu,Johannes Voss,Andrew J Medford
Neung-Kyung Yu
We present an optimized random phase approximation method (optRPA26) that significantly improves upon conventional RPA through an optimized choice of reference orbitals and energy components, rather than a modification of the RPA correlatio...
Improving Binding Free Energy Predictions with Swap Monte Carlo for Water Sampling [0.03%]
利用交换蒙特卡罗方法改进水分子采样以提高结合自由能预测精度
Ye Ding,Xinyan Wang,Rongfeng Zou et al.
Ye Ding et al.
Water molecules located within and surrounding the binding cavity can substantially affect ligand binding affinity. Proper sampling of these water molecules ensures that their contributions to the free energy landscape are accurately accoun...
Resource-Efficient Quantum Algorithms for Selected Hamiltonian Subspace Diagonalization [0.03%]
资源高效的量子子空间对角化算法
Vincent Graves,Manqoba Q Hlatshwayo,Theodoros Kapourniotis et al.
Vincent Graves et al.
Quantum algorithms for selecting a subspace of Hamiltonians to diagonalize have emerged as a promising alternative to variational algorithms in the NISQ era. So far, such algorithms, which include the quantum selected configuration interact...
Branched Ionizable Lipids Drive Cholesterol Domain Formation and pH-Dependent Remodeling in Lipid Nanoparticles [0.03%]
分支离子化脂质驱动脂质纳米颗粒中的胆固醇域形成和pH依赖性重构
Akhil Pratap Singh,Grzegorz Łazarski,Yusuke Miyazaki et al.
Akhil Pratap Singh et al.
Lipid nanoparticles (LNPs), composed of ionizable lipids, phosphatidylcholine (PC) lipids, and cholesterol (CHOL), are the leading nonviral carriers for gene therapies. Extensive efforts have been devoted to optimizing the structure of ioni...
Two-Factor Authentication of Dynamic Disorder for Computational Screening of High-Mobility Organic Semiconductors [0.03%]
用于计算筛选高迁移率有机半导体的动态无序双因素认证
Andrey Yu Sosorev,Mikhail V Vener,Dmitry Yu Paraschuk et al.
Andrey Yu Sosorev et al.
Suppression of dynamic disorder, i.e., thermal fluctuations of intermolecular transfer integrals J, is a cornerstone of efficient charge transport in crystalline organic semiconductors (OSCs). Physically, disorder amplitude σJ is a product...
NNP/CG-MM: Embedding of All-Atom Neural Network Potentials into a Coarse-Grained Molecular Mechanics Environment [0.03%]
基于全原子神经网络势的粗粒化分子力场/MM嵌入方法
Kuntal Ghosh,Gregory A Voth
Kuntal Ghosh
Neural network potentials (NNPs), or neural network-based force fields, are gaining widespread attention for their ability to model complex chemical, materials, and biophysical systems. In NNPs, the total energy of the system can be decompo...
SURFXsim: Free-Energy Simulations of Spin-Forbidden Events with a Spin-Gap Collective Variable [0.03%]
SURFXsim：用自旋间隙集体变量进行自旋 forbidden 事件的自由能模拟
Ajmal Rahman Mullukkandy,Bernd Ensing,Carles Bo et al.
Ajmal Rahman Mullukkandy et al.
Spin-forbidden processes are central to catalysis, photochemistry, and transition-metal reactivity, yet their simulation remains challenging because the relevant transformations proceed between potential energy surfaces of different spin mu...
Comparative Assessment of DNA Force Fields for Small-Molecule Ligand Binding via Multicanonical MD-Based Dynamic Docking Simulations [0.03%]
基于多规范纲MD的动态对接模拟对DNA力场的小分子配体结合进行比较评估
Gert-Jan Bekker,Yoshifumi Fukunishi,Junichi Higo et al.
Gert-Jan Bekker et al.
DNA-targeting drugs exploit structural features of DNA, including base stacking, grooves, and noncanonical structures, to bind and modulate DNA function. Similarly, DNA aptamers leverage unique physicochemical environments created by divers...
Parameterization of the PA Endonuclease Bimetallic Center Reveals the Dynamics of Clinically Relevant Mutations [0.03%]
PA内切酶双金属中心的参数化揭示了临床相关突变的动力学
Luxuan Wang,Pengfei Li,Terra Sztain
Luxuan Wang
Influenza A virus continues to impose a major global health and economic burden through seasonal epidemics and occasional pandemics, highlighting the critical need for continued antiviral development. As the latest addition to anti-influenz...
The Many-Electron Perspective on Local Spins and their Implication for Chemical Bonding [0.03%]
多电子视角下的局域自旋及其对化学键的影响
Michel V Heinz,Nicole Maser,Arne Lüchow
Michel V Heinz
The concept of local spin has become an important tool for analyzing chemical bonding, yet, as a nonobservable quantity, there is no unique definition leading to a multitude of different approaches. In this work, a general framework for eva...