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浏览/检索结果: 共210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提交时间升序提交时间降序作者升序作者降序发表日期升序发表日期降序 Investigation of atropisomeric transformation of a novel PDE4 inhibitor with tetrahydroisoquinoline-based amide group and its primary study of binding to HSA 期刊论文  OAI收割 JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS, 2022, 卷号: 221, 页码: 5 作者:  Chen, Huanhuan;  Zhu, Tingfei;  Sun, Ling;  Xiang, Lili;  Han, Haiyun   |  收藏  |  浏览/下载：27/0  |  提交时间：2023/04/10 Atropisomer  Restricted rotation  Kinetic  Energy barrier  Dynamic HPLC  HSA binding   First-principles study on the atomic structure of two-dimensional molybdenum boride 期刊论文  OAI收割 Materials Research Express, 2022, 卷号: 9, 期号: 3 作者:  Ma,Linlin;  Cheng,Chao;  Zhang,Xin;  Wang,Shaoqing   |  收藏  |  浏览/下载：26/0  |  提交时间：2022/07/01 2D molybdenum boride  binding energy  chemical bonding  atomic structure stability  low-dimensional material   Role of Iodo-Substituted Subphthalocyanine (Subpcs) pi-conjugated aromatic N-fused di-Iminoisonidole units on the performance of non-fullerene small organic solar cells 期刊论文  OAI收割 COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2022, 卷号: 1207, 页码: 10 作者:  Abbas, Faheem;  Ali, Usman;  Ahmad, Hafiz Muhammad Rizwan;  Tallat, Aqsa;  Shehzad, Aamir   |  收藏  |  浏览/下载：33/0  |  提交时间：2022/06/15 Subphthalocyanine (Subpcs)  N-fused diiminoisonidole  Optoelectronic properties  Small organic solar cells  Exciton binding energy   Machine learning the nuclear mass 期刊论文  OAI收割 NUCLEAR SCIENCE AND TECHNIQUES, 2021, 卷号: 32, 期号: 10, 页码: 13 作者:  Gao, Ze-Peng;  Wang, Yong-Jia;  Lu, Hong-Liang;  Li, Qing-Feng;  Shen, Cai-Wan   |  收藏  |  浏览/下载：35/0  |  提交时间：2021/12/08 Nuclear mass  Machine learning  Binding energy  Separation energy   Molecular simulation studies of the interactions between the human/ pangolin/cat/bat ACE2 and the receptor binding domain of the SARS-CoV-2 spike protein 期刊论文  OAI收割 BIOCHIMIE, 2021, 卷号: 187, 页码: 1-13 作者:  Ma, Shaojie;  Li, Hui;  Yang, Jun   |  收藏  |  浏览/下载：91/0  |  提交时间：2021/08/17 SARS-CoV-2  ACE2  Molecular simulation  Binding energy  Animal hosts   Investigating the property and strength of intermolecular interaction in saturated and unsaturated cyclic cations constructed ionic liquids 期刊论文  OAI收割 Journal of Molecular Liquids, 2021, 卷号: 335 作者:  Zhang, Tao;  Ding, Wei-Lu;  Zhang, Yaqin;  Bi, Kailun;  Lu, Yumiao   |  收藏  |  浏览/下载：0/0  |  提交时间：2023/06/21 Density functional theory - Hydrogen bonds - Negative ions - Binding energy - Positive ions - Ionic strength - Molecular dynamics - Binding sites   Research progress on the theory and new technology for separation of lithium isotopes by chemical exchange 期刊论文  OAI收割 Huagong Xuebao/CIESC Journal, 2021, 卷号: 72, 期号: 6, 页码: 3215-3227 作者:  Cui, Li;  Fan, Yuheng;  Li, Shasha;  Bai, Ruibing;  Guo, Yanxia   |  收藏  |  浏览/下载：0/0  |  提交时间：2023/06/21 Binding energy - Sustainable development - Electronic structure - Isotopes - Crown ethers - Ion exchange - Lithium - Ethers   Which species does the virus like most: Binding modes study between SARS-CoV-2 S protein and ACE2 receptor 期刊论文  OAI收割 JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2021, 卷号: 105, 页码: 107893 作者:  Guo,Sheng;  Yang,Jing;  Lei,Yu;  Liu,Bin;  Zhang,Wei   |  收藏  |  浏览/下载：34/0  |  提交时间：2022/04/02 SARS-CoV-2  COVID-19  Homology modeling  Molecular dynamics simulation  Binding free energy  CORONAVIRUS SPIKE PROTEIN  ACTIVATION  GROMACS  ENTRY   Computational study of the substituent effect of halogenated fused-ring heteroaromatics on halogen bonding 期刊论文  OAI收割 JOURNAL OF MOLECULAR MODELING, 2020, 卷号: 26, 期号: 10, 页码: 12 作者:  Zhang, Qihua;  Smalley, Adam;  Zhu, Zhengdan;  Xu, Zhijian;  Peng, Cheng   |  收藏  |  浏览/下载：27/0  |  提交时间：2020/12/21 Halogen bonding  Fused-ring heteroaromatics  Quantum chemistry calculation  sigma-hole  Electrostatic potential  Binding energy   Materials selection for nuclear applications in view of divacancy energies by comprehensive first-principles calculations 期刊论文  OAI收割 JOURNAL OF NUCLEAR MATERIALS, 2020, 卷号: 538 作者:  Zhang, Pengbo;  Li, Yonggang;  Zhao, Jijun   |  收藏  |  浏览/下载：40/0  |  提交时间：2020/10/26 Metals  Di-vacancy formation energy  Vacancy binding energy  Irradiation performance  First-principles calculations