Generating Multi-state Conformations of P-type ATPases with a Diffusion Model
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Understanding and predicting the diverse conformational states of membrane proteins is essential for elucidating their biological functions. Despite advancements in computational methods, accurately capturing these complex structural changes remains a significant challenge. In this study, we introduce a method for predicting diverse functional states of membrane protein conformations using a diffusion model. Our approach integrates forward and backward diffusion processes, incorporating state classifiers and additional conditioners to control the generation gradient of conformational states. We specifically target the P-type ATPases, a key membrane transporter, for which we curated and expanded a structural dataset. By employing a graph neural network with a custom membrane constraint, our model generates precise structures for P-type ATPases across different functional states. This approach represents a significant step forward in computational structural biology and holds great potential for studying the dynamics of other membrane proteins.