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AI²BMD: efficient characterization of protein dynamics with ab initio accuracy

Wang T#*, He X#, Li M#, Wang Y#, Wang Z, Li S, Shao B, Liu T. bioRxiv, 2023.07, 12.548519.

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Enhancing geometric representations for molecules with equivariant vector-scalar interactive message passing

Wang Y#, Wang T#*, Li S#, He X, Li M, Wang Z, Zheng N, Shao B*, Liu T. arXiv preprint, arXiv:2210.16518.

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AIMD-Chig: Exploring the conformational space of a 166-atom protein Chignolin with ab initio molecular dynamics

Wang T#*, He X#, Li M#, Shao B*, Liu T. Scientific Data, 10 (1), 549.

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Improving machine learning force fields for molecular dynamics simulations with fine-grained force metrics (Cover story)

Wang Z#, Wu H#, Sun L, He X, Liu Z, Shao B, Wang T*, Liu T. The Journal of Chemical Physics, 159 (3).

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Stochastic Lag Time Parameterization for Markov State Models of Protein Dynamics (Cover story)

Gong S#, He X#, Meng Q, Ma Z, Shao B*, Wang T*, Liu T. The Journal of Physical Chemistry B, 126 (46), 9465-9475.

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