arXiv Machine Learning By Kaihui Cheng, Zhiqiang Cai, Peng Tu, Yisong Yao, Limei Han, Libo Wu, Siyu Zhu, Tzuhsiung Yang, Yuan Qi

DyneTrion: A Spatio-temporally Coherent Generative Emulator for Protein Dynamics Across Timescales

Read the original on arXiv Machine Learning →

arXiv:2607. 15309v1 Announce Type: cross Abstract: Proteins function through coordinated motion across multiple spatial and temporal scales, underpinning processes such as ligand binding, allostery, and catalysis.

Machine-generated by The Flow from the publisher's headline and feed description — not written or checked by a human. The full article lives at arXiv Machine Learning.

arXiv Machine Learning
Jun 16

Learning Topological Representations for Molecular Dynamics

arXiv:2606. 14737v1 Announce Type: cross Abstract: Molecular dynamics (MD) simulations generate trajectories in a high-dimensional configuration space whose analysis critically depends on molecular descriptors, typically handcrafted observables or learned kinetic embeddings.

By Dominik Geng, Florian Graf, Martin Uray, Roland Kwitt
arXiv Machine Learning
2d ago

ProtScape: A molecular structure and energy-aware representation for protein conformation generation

arXiv:2410.20317v2 Announce Type: replace Abstract: Molecular dynamics (MD) simulations are a principled but computationally expensive approach for studying protein conformational variability, making...

By Siddharth Viswanath, Xingzhi Sun, Lucas Lee, Danqi Liao, Hiren Madhu, David R. Johnson, Jo\~ao Felipe Rocha, Egbert Castro, Jackson D. Grady, Michael Perlmutter, Dhananjay Bhaskar, Smita Krishnaswamy
arXiv Machine Learning
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Few-step Cofolding with All-Atom Flow Maps

arXiv:2606. 08375v1 Announce Type: new Abstract: All-atom generative modeling of 3D biomolecular complexes has emerged as the dominant paradigm for predicting the structure of proteins and protein-ligand systems.

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