修正加热 CGMD 模拟以发现抗 CD3 和 CD117/c-kit 的 BiTE 抗体的稳定对接构象

IF 1.9 4区化学 Q4 CHEMISTRY, PHYSICAL

Molecular Simulation Pub Date : 2024-07-24 DOI:10.1080/08927022.2024.2378833

Fatin Filzah Nur Abdul Kadir, Muhamad Alif Che Nordin, Ahmad Naqib Shuid, Mohammad Tasyriq Che Omar

引用次数: 0

摘要

在癌症免疫疗法中，双特异性抗体的设计和优化大有可为。以 CD3 和 CD117/c-kit 为靶点的双特异性 T 细胞诱导体（BiTE）抗体已显示出显著的疗效。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Modified heated CGMD simulations for discovering stable docked conformations of BiTE antibody against CD3 and CD117/c-kit

In cancer immunotherapy, the design and optimisation of bispecific antibodies hold great promise. Bispecific T-cell engager (BiTE) antibodies targeting CD3 and CD117/c-kit have shown significant po...

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来源期刊

Molecular Simulation 化学-物理：原子、分子和化学物理

CiteScore

3.80

自引率

9.50%

发文量

128

审稿时长

3.1 months

期刊介绍： Molecular Simulation covers all aspects of research related to, or of importance to, molecular modelling and simulation. Molecular Simulation brings together the most significant papers concerned with applications of simulation methods, and original contributions to the development of simulation methodology from biology, biochemistry, chemistry, engineering, materials science, medicine and physics. The aim is to provide a forum in which cross fertilization between application areas, methodologies, disciplines, as well as academic and industrial researchers can take place and new developments can be encouraged. Molecular Simulation is of interest to all researchers using or developing simulation methods based on statistical mechanics/quantum mechanics. This includes molecular dynamics (MD, AIMD), Monte Carlo, ab initio methods related to simulation, multiscale and coarse graining methods.