A high-throughput molecular dynamics screening (HTMDS) approach to the design of novel cyclopeptide inhibitors of ATAD2B based on the non-canonical combinatorial library-Reference-Cited by-同舟云学术

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A high-throughput molecular dynamics screening (HTMDS) approach to the design of novel cyclopeptide inhibitors of ATAD2B based on the non-canonical combinatorial library

Published:2023-05-17 Issue: Volume: Page:1-16
ISSN:0739-1102
Container-title:Journal of Biomolecular Structure and Dynamics
language:en
Short-container-title:Journal of Biomolecular Structure and Dynamics

Author:

Chen Zhidong¹,Li Yongxiao¹,Wang Xinpei¹,Qiu Xiaohui¹,Wang Chenglin²,Wang Zhe³,Chen Xu¹,Wang Junqing¹

Affiliation:

1. School of Pharmaceutical Sciences, Shenzhen Campus of Sun Yat-sen University, Shenzhen, China

2. Shenzhen Qiyu Biotechnology Co., Ltd, Shenzhen, China

3. Department of Pathology, The Eighth Affiliated Hospital, Sun Yat-sen University, Shenzhen, China

Funder

National Natural Science Foundation of China

Shenzhen Science and Technology Program

Futian Healthcare Research Project

Program of ‘Transverse’ Research Project at Sun Yat-sen University

Publisher

Informa UK Limited

Subject

Molecular Biology,General Medicine,Structural Biology

Link

https://www.tandfonline.com/doi/pdf/10.1080/07391102.2023.2212796

Reference57 articles.

1. GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers

2. Large-scale analysis of water stability in bromodomain binding pockets with grand canonical Monte Carlo

3. Structure-Based Optimization of Naphthyridones into Potent ATAD2 Bromodomain Inhibitors

4. Computational Design of Structured and Functional Peptide

5. Covalent and Noncovalent Targeting of the Tcf4/β-Catenin Strand Interface with β-Hairpin Mimics

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