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浏览/检索结果: 共131条，第1-10条 帮助 条数/页： 5101520253035404550556065707580859095100 排序方式： 请选择提交时间升序提交时间降序发表日期升序发表日期降序题名升序题名降序作者升序作者降序 The emergence of machine learning force fields in drug design 期刊论文  OAI收割 MEDICINAL RESEARCH REVIEWS, 2024, 页码: 36 作者:  Chen, Mingan;  Jiang, Xinyu;  Zhang, Lehan;  Chen, Xiaoxu;  Wen, Yiming   |  收藏  |  浏览/下载：15/0  |  提交时间：2024/02/19 computational chemistry  drug design  force field  machine learning  molecular modeling   Solvent-Free Loading of Vitamin A Palmitate into beta-Cyclodextrin Metal-Organic Frameworks for Stability Enhancement 期刊论文  OAI收割 AAPS PHARMSCITECH, 2023, 卷号: 24, 期号: 5, 页码: 11 作者:  Zhang, Ying;  Chen, Jiacai;  Zhang, Zaiyong;  Zhu, Huajie;  Ma, Wuzhen   |  收藏  |  浏览/下载：13/0  |  提交时间：2023/10/17 metal-organic frameworks  molecular modeling  solvent-free  stability enhancement  vitamin A palmitate   A review of machine learning in geochemistry and cosmochemistry: Method improvements and applications 期刊论文  OAI收割 APPLIED GEOCHEMISTRY, 2022, 卷号: 140, 页码: 13 作者:  He, Yuyang;  Zhou, You;  Wen, Tao;  Zhang, Shuang;  Huang, Fang   |  收藏  |  浏览/下载：24/0  |  提交时间：2022/07/18 LIBS  XAFS  Mapping  Water  soil prediction  Molecular machine learning  Reactive-transport modeling   A review of machine learning in geochemistry and cosmochemistry: Method improvements and applications 期刊论文  OAI收割 APPLIED GEOCHEMISTRY, 2022, 卷号: 140, 页码: 13 作者:  He, Yuyang;  Zhou, You;  Wen, Tao;  Zhang, Shuang;  Huang, Fang   |  收藏  |  浏览/下载：43/0  |  提交时间：2022/07/19 LIBS  XAFS  Mapping  Water  soil prediction  Molecular machine learning  Reactive-transport modeling   SPONGE: A GPU-Accelerated Molecular Dynamics Package with Enhanced Sampling and AI-Driven Algorithms 期刊论文  OAI收割 CHINESE JOURNAL OF CHEMISTRY, 2022, 卷号: 40, 期号: 1, 页码: 160-168 作者:  Huang, Yu-Peng;  Xia, Yijie;  Yang, Lijiang;  Wei, Jiachen;  Yang, Yi Isaac   |  收藏  |  浏览/下载：54/0  |  提交时间：2022/01/13 Molecular dynamics  Molecular modeling  Enhanced sampling  Machine learning  Computational chemistry   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：25/0  |  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   Discovery of novel modulators targeting human TRPC5: Docking-based virtual screening, molecular dynamics simulation and binding af fi nity predication 期刊论文  OAI收割 JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2021, 卷号: 102, 页码: 107795 作者:  Liu,Bin;  Zhang,Wei;  Guo,Sheng;  Zuo,Zhili   |  收藏  |  浏览/下载：29/0  |  提交时间：2022/04/02 hTRPC5  Homology modeling  Molecular docking  Molecular dynamics simulation  Virtual screening  INHIBITOR  CHANNELS  GROMACS  POTENT  AMBER  IDENTIFICATION  CONSTRAINTS  INTEGRATION  AMYGDALA   Characterization of covalent binding of tyrosine kinase inhibitors to plasma proteins 期刊论文  OAI收割 DRUG METABOLISM AND PHARMACOKINETICS, 2020, 卷号: 35, 期号: 5, 页码: 456-465 作者:  Liu, Xiaoyun;  Feng, Dan;  Zheng, Mingyue;  Cui, Yongmei;  Zhong, Dafang   |  收藏  |  浏览/下载：30/0  |  提交时间：2020/12/21 Covalent tyrosine kinase inhibitors  Covalent binding  Human serum albumin  Molecular docking  Quantitative calculations  Linear modeling  Species difference   Dynamic organization of intracellular organelle networks 期刊论文  OAI收割 WILEY INTERDISCIPLINARY REVIEWS-SYSTEMS BIOLOGY AND MEDICINE, 2020, 页码: 20 作者:  Li, Wenjing;  Zhang, Shuhao;  Yang, Ge   |  收藏  |  浏览/下载：14/0  |  提交时间：2020/09/28 dynamic organization  intracellular organelle network  molecular machinery  organelle interaction  systems modeling   Synthesis, antifungal activity and potential mechanism of fusidic acid derivatives possessing amino-terminal groups 期刊论文  OAI收割 FUTURE MEDICINAL CHEMISTRY, 2020, 卷号: 12, 期号: 9, 页码: 763-774 作者:  Cao, Yucheng;  Ni, Jingxuan;  Ji, Wentao;  Shang, Kangle;  Liang, Kaicheng   |  收藏  |  浏览/下载：34/0  |  提交时间：2020/12/24 antifungal activity  fusidic acid  homology modeling  molecular docking  molecular dynamics simulations