Nature Communications (Oct 2022)
Predicting the structural basis of targeted protein degradation by integrating molecular dynamics simulations with structural mass spectrometry
- Tom Dixon,
- Derek MacPherson,
- Barmak Mostofian,
- Taras Dauzhenka,
- Samuel Lotz,
- Dwight McGee,
- Sharon Shechter,
- Utsab R. Shrestha,
- Rafal Wiewiora,
- Zachary A. McDargh,
- Fen Pei,
- Rajat Pal,
- João V. Ribeiro,
- Tanner Wilkerson,
- Vipin Sachdeva,
- Ning Gao,
- Shourya Jain,
- Samuel Sparks,
- Yunxing Li,
- Alexander Vinitsky,
- Xin Zhang,
- Asghar M. Razavi,
- István Kolossváry,
- Jason Imbriglio,
- Artem Evdokimov,
- Louise Bergeron,
- Wenchang Zhou,
- Jagat Adhikari,
- Benjamin Ruprecht,
- Alex Dickson,
- Huafeng Xu,
- Woody Sherman,
- Jesus A. Izaguirre
Affiliations
- Tom Dixon
- Roivant Discovery
- Derek MacPherson
- Roivant Discovery
- Barmak Mostofian
- Roivant Discovery
- Taras Dauzhenka
- Roivant Discovery
- Samuel Lotz
- Roivant Discovery
- Dwight McGee
- Roivant Discovery
- Sharon Shechter
- Roivant Discovery
- Utsab R. Shrestha
- Roivant Discovery
- Rafal Wiewiora
- Roivant Discovery
- Zachary A. McDargh
- Roivant Discovery
- Fen Pei
- Roivant Discovery
- Rajat Pal
- Roivant Discovery
- João V. Ribeiro
- Roivant Discovery
- Tanner Wilkerson
- Roivant Discovery
- Vipin Sachdeva
- Roivant Discovery
- Ning Gao
- Roivant Discovery
- Shourya Jain
- Roivant Discovery
- Samuel Sparks
- Roivant Discovery
- Yunxing Li
- Roivant Discovery
- Alexander Vinitsky
- Roivant Discovery
- Xin Zhang
- Roivant Discovery
- Asghar M. Razavi
- Roivant Discovery
- István Kolossváry
- Roivant Discovery
- Jason Imbriglio
- Roivant Discovery
- Artem Evdokimov
- Roivant Discovery
- Louise Bergeron
- Roivant Discovery
- Wenchang Zhou
- Roivant Discovery
- Jagat Adhikari
- Roivant Discovery
- Benjamin Ruprecht
- Roivant Discovery
- Alex Dickson
- Department of Computational Mathematics, Science, and Engineering, Michigan State University
- Huafeng Xu
- Roivant Discovery
- Woody Sherman
- Roivant Discovery
- Jesus A. Izaguirre
- Roivant Discovery
- DOI
- https://doi.org/10.1038/s41467-022-33575-4
- Journal volume & issue
-
Vol. 13,
no. 1
pp. 1 – 24
Abstract
The formation of ternary degrader-protein complexes is a key step in the targeted degradation of proteins of interest. Here, the authors explore the structure and dynamics of such complexes applying high-performance computer simulations augmented with experimental data.
