100 citations · 297 across the 13 of their papers we have counts for
13 papers
Electronic Collective Variables for Chemical Reactions
YaoKun Lei, Yi Isaac Yang
Chemical reaction sampling critically depends on collective variables (CVs) that capture the slow degrees of freedom governing reactive transformations. However, existing reaction…
Performing Path Integral Molecular Dynamics Using Artificial Intelligence Enhanced Molecular Simulation Framework
Cheng Fan, Maodong Li, Sihao Yuan +4
This study employed an artificial intelligence-enhanced molecular simulation framework to enable efficient Path Integral Molecular Dynamics (PIMD) simulations. Owing to its modular…
A Sinking Approach to Explore Arbitrary Areas in Free Energy Landscapes
Zhijun Pan, Maodong Li, Dechin Chen +1
To address the time-scale limitations in molecular dynamics (MD) simulations, numerous enhanced sampling methods have been developed to expedite the exploration of complex free ene…
Generating High-Precision Force Fields for Molecular Dynamics Simulations to Study Chemical Reaction Mechanisms using Molecular Configuration Transformer
Sihao Yuan, Xu Han, Jun Zhang +5
Theoretical studies on chemical reaction mechanisms have been crucial in organic chemistry. Traditionally, calculating the manually constructed molecular conformations of transitio…
A Generalized Nucleation Theory for Ice Crystallization
Maodong Li, Yupeng Huang, Yijie Xia +5
Despite the simplicity of the water molecule, the kinetics of ice nucleation under natural conditions can be complex. We investigated spontaneously grown ice nuclei using all-atom…
Unsupervisedly Prompting AlphaFold2 for Few-Shot Learning of Accurate Folding Landscape and Protein Structure Prediction
Jun Zhang, Sirui Liu, Mengyun Chen +12
Data-driven predictive methods which can efficiently and accurately transform protein sequences into biologically active structures are highly valuable for scientific research and…