<i>In silico</i> drug derivatives for KRAS-G12D: free-energy surfaces in aqueous solution by well-tempered metadynamics simulations-Reference-Cited by-同舟云学术

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In silico drug derivatives for KRAS-G12D: free-energy surfaces in aqueous solution by well-tempered metadynamics simulations

Published:2024-02-15 Issue: Volume: Page:
ISSN:0026-8976
Container-title:Molecular Physics
language:en
Short-container-title:Molecular Physics

Author:

Hu Zheyao¹,Marti Jordi¹^ORCID

Affiliation:

1. Department of Physics, Polytechnic University of Catalonia-Barcelona Tech, Barcelona, Catalonia, Spain

Funder

Spanish Ministry of Science, Innovation and Universities

Computational resources provided by the Barcelona Supercomputing Center

China Scholarship Council

Agència de Gestió d'Ajuts Universitaris i de Recerca

Barcelona Supercomputing Center

Universitat Politècnica de Catalunya

Publisher

Informa UK Limited

Link

https://www.tandfonline.com/doi/pdf/10.1080/00268976.2024.2316883

Reference112 articles.

1. Regulation of Small GTPases by GEFs, GAPs, and GDIs

2. Direct small-molecule inhibitors of KRAS: from structural insights to mechanism-based design

3. Dynamic regulation of RAS and RAS signaling

4. The Guanine Nucleotide-Binding Switch in Three Dimensions

5. Implications for KRAS status and EGFR-targeted therapies in metastatic CRC

Cited by 1 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Molecular Mechanism of Phosphorylation-Mediated Impacts on the Conformation Dynamics of GTP-Bound KRAS Probed by GaMD Trajectory-Based Deep Learning;Molecules;2024-05-15

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