DSR: Dynamical Surface Representation as Implicit Neural Networks for Protein

Daiwen Sun, He Huang, Yao Li, Xinqi Gong, Qiwei Ye

Keywords: Protein molecular dynamics, Protein surface representation, Implicit neural representation, Signed distance function, Continuous time modeling

Abstract: We propose a novel neural network-based approach to modeling protein dynamics using an implicit representation of a protein’s surface in 3D and time. Our method utilizes the zero-level set of signed distance functions (SDFs) to represent protein surfaces, enabling temporally and spatially continuous representations of protein dynamics. Our experimental results demonstrate that our model accurately captures protein dynamic trajectories and can interpolate and extrapolate in 3D and time. Importantly, this is the first study to introduce this method and successfully model large-scale protein dynamics. This approach offers a promising alternative to current methods, overcoming the limitations of first-principles-based and deep learning methods, and provides a more scalable and efficient approach to modeling protein dynamics. Additionally, our surface representation approach simplifies calculations and allows identifying movement trends and amplitudes of protein domains, making it a useful tool for protein dynamics research. Codes are available at https://github.com/Sundw-818/DSR, and we have a project webpage that shows some video results, https://sundw-818.github.io/DSR/.

Submission Number: 5678