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1. Computer aided formulation design based on molecular dynamics simulation: Detergents with fragrance NSTL国家科技图书文献中心

Yan Qi |  Lifeng Zhao... -  《Computers & Chemical Engineering》 - 2025,192(Jan.) - 108919.1~108919.16 - 共16页

摘要:Computer-aided formulation design is a |  methods and tools suitable for computer-based |  applications to assist in formulation (product) design. In |  this paper, molecular dynamics simulation and |  molecular dynamic simulation applied to study the
关键词: Molecular dynamics simulation |  Surfactant |  Formulation design |  Computer aided molecular design |  Bayesian neural network

2. Docking and Pharmacophore Methods in Drug Discovery NSTL国家科技图书文献中心

Yaquan Cao -  《Chemistry Select》 - 2025,10(24) - n/a~n/a - 共16页

摘要:Abstract Computeraided drug design (CADD |  drug design and biochemistry. By leveraging computer |  design and virtual screening. While molecular docking |  guides the design, optimization, screening, and other |  sophisticated simulation and computational methods. Molecular
关键词: Computeraided drug design |  Drug screening |  Molecular docking |  New drug discovery

3. Design,Synthesis,Evaluation,and Molecular Dynamics Simulation of SARS-CoV-2 Mpro Inhibitors NSTL国家科技图书文献中心

Qinghua Yang |  Keli Zong... -  《ACS medicinal chemistry letters》 - 2025,16(4) - 668~674 - 共7页

摘要: modifcation of the P4 fragment.Using a computer-aided drug |  design(CADD)approach,11 novel compounds were identifed |  based on molecular docking scores,binding free energy |  molecular dynamics(MD)simulations demonstrated signifcant | COVID-19,caused by SARS-CoV-2,is a highly
关键词: SARS-CoV-2 M~(pro)inhibitors |  COVID-19 therapeutics |  nirmatrelvir |  computer-aided drug design |  molecular dynamics simulations

4. Improved thermostability of maltooligosyl trehalose hydrolase by computer-aided rational design NSTL国家科技图书文献中心

Xing, Rufan |  Zhang, Hengwei... -  《Systems Microbiology and Biomanufacturing》 - 2025,5(1) - 347~356 - 共10页

摘要: efficiency of the enzyme. The molecular dynamics simulation | Trehalose is a widely used and safe natural |  disaccharide. Maltooligosyl trehalose hydrolase(MTHase) is |  one of the key enzymes for trehalose preparation by |  double enzyme method using starch or dextrin as
关键词: Maltooligosyl trehalose hydrolase |  Thermalstability |  Computer-aided design |  Molecular dynamics simulation

5. Design, synthesis, biological evaluation, and X-ray single crystal structure of novel computer-aided-drug-designbased α-mangostin derivatives: Multifunctional ligands against Alzheimer's disease NSTL国家科技图书文献中心

Chen, Quanzhen |  Li, Xiangyu... -  《Archiv der Pharmazie》 - 2025,358(3) - e2400671~e2400671 - 共17页

摘要: computer-aided-drug-design (CADD). Both theoretical | Multifunctional ligand design strategy may be |  as the lead compound for the design and synthesis |  a promising approach for the treatment of |  Alzheimer's disease (AD). alpha-Mangostin (alpha-M), a
关键词: Alzheimer's disease |  computer-aided-drug-design |  molecular dynamics |  single crystal diffraction |  alpha-mangostin derivatives

6. High performance-oriented computer aided drug design approaches in the exascale era NSTL国家科技图书文献中心

Rizzi, Andrea |  Mandelli, Davide -  《Expert opinion on drug discovery》 - 2025,20(3) - 391~400 - 共10页

摘要:) machines are being installed worldwide. Computer-aided |  learning (ML)-aided techniques for the design of small |  drug design (CADD) is one of the fields of |  computer architectures. Specifically, the authors focus |  unprecedented predictive power to design novel ligands
关键词: Artificial intelligence |  computer aided drug design |  exascale computing |  high performance computing |  molecular simulations

7. A multiplex fluorescent microsphere immunochromatography assay for simultaneous detection of phorate, fenthion, and profenofos NSTL国家科技图书文献中心

Lu, Qianqian |  Guo, Lingling... -  《Food Chemistry》 - 2025,471(Apr.15) - 1.1~1.10 - 共10页

摘要: importance. In this study, computer-aided molecular design |  was firstly applied to design the specific haptens | The mass production and use of |  organophosphorus pesticides (OPs) have led to a threat to human |  health. Therefore, establishing a sensitive, rapid, and
关键词: Phorate |  Fenthion |  Profenofos |  Monoclonal antibody |  Immunochromatographic assay |  IMMUNOASSAY

8. A divide-and-conquer solution for the closest-pair problem in computer-aided MOF assembly NSTL国家科技图书文献中心

Li, Hui |  Sun, Bixia... -  《Computational Materials Science》 - 2025,248 - 共10页

摘要:In large-scale, computer-aided assembly of |  can be applied in other computer-aided material |  impact the molecular adsorption properties and modify |  design fields, such as drug molecule construction and |  nanomaterial design.
关键词: Naive search |  Divide-and-conquer |  Closest-pair problem |  Greedy search |  MOFs

9. Importance of Computer-aided Drug Design in Modern Pharmaceutical Research NSTL国家科技图书文献中心

Uma Agarwal |  Rajiv Tonk... -  《Current drug discovery technologies》 - 2025,22(3) - 132~143 - 共12页

摘要:Background: Computer-aided Drug Design (CADD |  Computer- aided Drug and Design (CADD) and its |  pharmaceutical research and computer-aided drug design, with a |  screening (HTS). Conclusion: Computer-aided drug design |  design strategies can include molecular docking
关键词: Computer-aided drug design |  ligand-based drug design |  structure-based drug design |  biomolecules |  high-throughput screening |  bioactive compounds.

10. Rational Proteolysis Targeting Chimera Design Driven by Molecular Modeling and Machine Learning NSTL国家科技图书文献中心

Tan, Shuoyan |  Chen, Zhenglu... -  《Wiley Interdisciplinary Reviews.Computational Molecular Science》 - 2025,15(2) - 共25页

摘要: overview of recent representative computer-aided drug | -based design strategies. This review provides an |  design studies focused on PROTACs. We highlight how the | , molecular modeling techniques, machine learning algorithms |  rational design of PROTACs.
关键词: computational methods |  machine learning |  molecular dynamics simulation |  molecular modeling |  PROTAC |  virtual screening
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