Design and deciphering of precision peptide inhibitors for cancer stemness using generative deep learning and molecular dynamics simulations

被引:0
|
作者
Selvaraj, Gurudeeban
Kaliamurthi, Satyavani
Peslherbe, Gilles H.
机构
关键词
D O I
10.1158/1538-8514.CANCERCHEM24-A015
中图分类号
R73 [肿瘤学];
学科分类号
100214 ;
摘要
A015
引用
收藏
页数:2
相关论文
共 50 条
  • [1] Design of target specific peptide inhibitors using generative deep learning and molecular dynamics simulations
    Sijie Chen
    Tong Lin
    Ruchira Basu
    Jeremy Ritchey
    Shen Wang
    Yichuan Luo
    Xingcan Li
    Dehua Pei
    Levent Burak Kara
    Xiaolin Cheng
    Nature Communications, 15
  • [2] Design of target specific peptide inhibitors using generative deep learning and molecular dynamics simulations
    Chen, Sijie
    Lin, Tong
    Basu, Ruchira
    Ritchey, Jeremy
    Wang, Shen
    Luo, Yichuan
    Li, Xingcan
    Pei, Dehua
    Kara, Levent Burak
    Cheng, Xiaolin
    NATURE COMMUNICATIONS, 2024, 15 (01)
  • [3] Insights into the Interaction Mechanisms of Peptide and Non-Peptide Inhibitors with MDM2 Using Gaussian-Accelerated Molecular Dynamics Simulations and Deep Learning
    Yang, Wanchun
    Wang, Jian
    Zhao, Lu
    Chen, Jianzhong
    MOLECULES, 2024, 29 (14):
  • [4] De novo molecular design with deep molecular generative models for PPI inhibitors
    Wang, Jianmin
    Chu, Yanyi
    Mao, Jiashun
    Jeon, Hyeon-Nae
    Jin, Haiyan
    Zeb, Amir
    Jang, Yuil
    Cho, Kwang-Hwi
    Song, Tao
    No, Kyoung Tai
    BRIEFINGS IN BIOINFORMATICS, 2022, 23 (04)
  • [5] Accelerated antimicrobial discovery via deep generative models and molecular dynamics simulations
    Payel Das
    Tom Sercu
    Kahini Wadhawan
    Inkit Padhi
    Sebastian Gehrmann
    Flaviu Cipcigan
    Vijil Chenthamarakshan
    Hendrik Strobelt
    Cicero dos Santos
    Pin-Yu Chen
    Yi Yan Yang
    Jeremy P. K. Tan
    James Hedrick
    Jason Crain
    Aleksandra Mojsilovic
    Nature Biomedical Engineering, 2021, 5 : 613 - 623
  • [6] Accelerated antimicrobial discovery via deep generative models and molecular dynamics simulations
    Das, Payel
    Sercu, Tom
    Wadhawan, Kahini
    Padhi, Inkit
    Gehrmann, Sebastian
    Cipcigan, Flaviu
    Chenthamarakshan, Vijil
    Strobelt, Hendrik
    dos Santos, Cicero
    Chen, Pin-Yu
    Yang, Yi Yan
    Tan, Jeremy P. K.
    Hedrick, James
    Crain, Jason
    Mojsilovic, Aleksandra
    NATURE BIOMEDICAL ENGINEERING, 2021, 5 (06) : 613 - +
  • [7] Cyclic Peptide Linker Design and Optimization by Molecular Dynamics Simulations
    Yu, Lei
    Barros, Stephanie A.
    Sun, Chengzao
    Somani, Sandeep
    JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2023, 63 (21) : 6863 - 6876
  • [8] Molecular dynamics simulations of the amylin oligomers for design of aggregation inhibitors
    Berhanu, Workalemahu Mikre
    Masunov, Artem E.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2011, 241
  • [9] Molecular dynamics simulations of lanthanum chloride by deep learning potential
    Feng, Taixi
    Zhao, Jia
    Liang, Wenshuo
    Lu, Guimin
    COMPUTATIONAL MATERIALS SCIENCE, 2022, 210
  • [10] Molecular Dynamics Simulations to Design Novel Solvents for Deep Desulfurization
    Gapeyenko, Dinara
    Jamwal, Prashant
    Shah, Dhawal
    ADVANCED MATERIALS (PHENMA 2017), 2018, 207 : 119 - 124