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浏览/检索结果: 共87条，第1-10条 帮助 条数/页： 5101520253035404550556065707580859095100 排序方式： 请选择题名升序题名降序发表日期升序发表日期降序提交时间升序提交时间降序作者升序作者降序 Conformational analysis of soticlestat, an inhibitor of CYP46A1 (CH24H), and its derivatives by variable-temperature nmr and computational methods 期刊论文  OAI收割 STRUCTURAL CHEMISTRY, 2025, 页码: 25 作者:  Huang, Wenqian;  Hu, Xinwei;  Lin, Xiaotong;  Khan, Maaz;  Qian, Chunli   |  收藏  |  浏览/下载：40/0  |  提交时间：2025/04/01 Atropisomerism  Axial chirality  Soticlestat  Variable-temperature NMR  Molecular mechanics  Quantum mechanics   Solving the Electronic Schr?dinger Equation by Pairing Tensor-Network State with Neural Network Quantum State 期刊论文  OAI收割 MATHEMATICS, 2024, 卷号: 12, 期号: 3, 页码: 16 作者:  Kan, Bowen;  Tian, Yingqi;  Xie, Daiyou;  Wu, Yangjun;  Fan, Yi   |  收藏  |  浏览/下载：52/0  |  提交时间：2024/05/20 quantum mechanics  neural network quantum state  high-performance simulations  strongly correlated materials  81-10   Exploring hydration mechanism of salt ions on the methane hydrate formation: Insights from experiments, QM calculations and MD simulations 期刊论文  OAI收割 CHEMICAL ENGINEERING SCIENCE, 2023, 卷号: 276, 页码: 12 作者:  Yan, Ke-Feng;  Zhao, Jian-Yu;  Chen, Hao;  Li, Xiao-Sen;  Xu, Chun-Gang   |  收藏  |  浏览/下载：6/0  |  提交时间：2025/11/14 Methane hydrate  Hydration of salt ions  Raman spectrum  Quantum mechanics calculation  Molecular dynamics simulation   The phenolic profile of walnut meal protein isolate and interaction of phenolics with walnut protein 期刊论文  OAI收割 FOOD RESEARCH INTERNATIONAL, 2023, 卷号: 170, 页码: 113042 作者:  Wang,Yuxi;  Tan,Bing;  Chen,Chi;  Zhang,Xudong;  Sun,Xiangjun   |  收藏  |  浏览/下载：45/0  |  提交时间：2024/07/30 Walnut meal  Protein isolate  Phenolic compounds  Interaction mechanisms  Protein functional properties  AMINO-ACID-COMPOSITION  FUNCTIONAL-PROPERTIES  MOLECULAR DOCKING  ANTIOXIDANT ACTIVITY  BINDING INTERACTION  QUANTUM-MECHANICS  BETA-CASEIN  BIOACCESSIBILITY  HYDROLYSIS  PEPTIDES   Topological Quantum Statistical Mechanics and Topological Quantum Field Theories 期刊论文  OAI收割 SYMMETRY-BASEL, 2022, 卷号: 14, 期号: 2, 页码: 22 作者:  Zhang, Zhidong   |  收藏  |  浏览/下载：41/0  |  提交时间：2022/07/01 3D Ising model  topology  quantum statistical mechanics  quantum field theories   Research of Lilium brownii leaves extract as a commendable and green inhibitor for X70 steel corrosion in hydrochloric acid 期刊论文  OAI收割 JOURNAL OF MOLECULAR LIQUIDS, 2021, 卷号: 321 作者:  Zuo, Xiuli;  Li, Wenpo;  Luo, Wei;  Zhang, Xin;  Qiang, Yujie   |  收藏  |  浏览/下载：27/0  |  提交时间：2021/12/01 M HCL SOLUTION  MILD-STEEL  SULFURIC-ACID  CARBON-STEEL  MOLECULAR-DYNAMICS  COPPER CORROSION  QUANTUM-MECHANICS  AQUEOUS EXTRACT  M H2SO4  DERIVATIVES   Paraxial wave function and Gouy phase for a relativistic electron in a uniform magnetic field 期刊论文  OAI收割 JOURNAL OF PHYSICS G-NUCLEAR AND PARTICLE PHYSICS, 2020, 卷号: 47, 期号: 5, 页码: 7 作者:  Zou, Liping;  Zhang, Pengming;  Silenko, Alexander J.   |  收藏  |  浏览/下载：39/0  |  提交时间：2022/01/18 twisted electron  relativistic quantum mechanics  paraxial beams  orbital angular momentum  Gouy phase   Accurate prediction of relative binding affinities of a series of HIV-1 protease inhibitors using semi-empirical quantum mechanical charge 期刊论文  OAI收割 JOURNAL OF COMPUTATIONAL CHEMISTRY, 2020, 页码: 8 作者:  Peng, Cheng;  Wang, Jinan   |  收藏  |  浏览/下载：44/0  |  提交时间：2020/07/01 adaptive steered molecular dynamics (ASMD)  binding affinity  HIV-1 protease  semi-empirical quantum mechanics   Geometric effects on the electronic structure and the bound states in annular corrugated wires 期刊论文  OAI收割 JOURNAL OF PHYSICS-CONDENSED MATTER, 2020, 卷号: 32, 期号: 2, 页码: 25504 作者:  Cheng, Run;  Wang, Yong-Long;  Gao, Hao-Xuan;  Zhao, Hao;  Wang, Jia-Qi   |  收藏  |  浏览/下载：56/0  |  提交时间：2020/06/16 QUANTUM-MECHANICS  SURFACE  CURVATURE   Improving the accuracy of predicting protein-ligand binding-free energy with semiempirical quantum chemistry charge 期刊论文  OAI收割 FUTURE MEDICINAL CHEMISTRY, 2019, 卷号: 11, 期号: 4, 页码: 303-321 作者:  Peng, Cheng;  Wang, Jinan;  Yu, Yuqi;  Wang, Guimin;  Chen, Zhaoqiang   |  收藏  |  浏览/下载：36/0  |  提交时间：2020/07/01 atomic charge  binding-free energy  electrostatic polarization  semiempirical quantum mechanics  solvated interaction energy