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...
A Hessian-Based Interpolation Method for Locating Transition Structures [0.03%]
基于海森矩阵的插值法在定位过渡态结构中的应用
Matteo Tesselli,Frank Jensen
Matteo Tesselli
We propose a Hessian-based interpolation scheme for generating estimates of first-order saddle points on potential energy surfaces. Given reactant and product structures and associated Hessians, two molecular-specific force-field-inspired e...
Differentiable Grand-Canonical Monte Carlo with Importance-Sampled Insertions for Gas Adsorption in Porous Materials [0.03%]
用于多孔材料气体吸附的可微大正则蒙特卡罗模拟及重要性采样插入方法
Egor I Tuzharov,Yury Maximov,Anastasia V Bochenkova
Egor I Tuzharov
Gas adsorption in porous materials is naturally modeled in the grand-canonical ensemble. We give a compact, self-contained derivation of Metropolis-Hastings acceptance criteria for insertion, deletion, and displacement moves, including nonu...