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Predicting the protein-ligand affinity from molecular dynamics trajectories.
Yaosen Min
Ye Wei
Peizhuo Wang
Nian Wu
Stefan Bauer
Shuxin Zheng
Yu Shi
Yingheng Wang
Dan Zhao
Ji Wu
Jianyang Zeng
Published in:
CoRR (2022)
Keyphrases
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molecular dynamics
high performance computing
molecular dynamics simulations
scientific data
protein folding
pairwise
location prediction
database
massively parallel
moving objects
fluid flow
state space
building blocks
computing systems
drug design