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Unbiased molecular dynamics simulation of a first-in-class small molecule inhibitor binds to oncostatin M.
Qingqing Du
Gao Tu
Yan Qian
Jingyi Yang
Xiaojun Yao
Weiwei Xue
Published in:
Comput. Biol. Medicine (2023)
Keyphrases
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molecular dynamics
molecular dynamics simulations
high performance computing
scientific data
protein folding
fluid flow
image sequences
operating system
mathematical model
numerical simulations