CrysFormer: Protein Structure Prediction via 3d Patterson Maps and Partial Structure Attention

التفاصيل البيبلوغرافية
العنوان: CrysFormer: Protein Structure Prediction via 3d Patterson Maps and Partial Structure Attention
المؤلفون: Dun, Chen, Pan, Qiutai, Jin, Shikai, Stevens, Ria, Miller, Mitchell D., Phillips, Jr., George N., Kyrillidis, Anastasios
سنة النشر: 2023
المجموعة: Computer Science
مصطلحات موضوعية: Computer Science - Machine Learning
الوصف: Determining the structure of a protein has been a decades-long open question. A protein's three-dimensional structure often poses nontrivial computation costs, when classical simulation algorithms are utilized. Advances in the transformer neural network architecture -- such as AlphaFold2 -- achieve significant improvements for this problem, by learning from a large dataset of sequence information and corresponding protein structures. Yet, such methods only focus on sequence information; other available prior knowledge, such as protein crystallography and partial structure of amino acids, could be potentially utilized. To the best of our knowledge, we propose the first transformer-based model that directly utilizes protein crystallography and partial structure information to predict the electron density maps of proteins. Via two new datasets of peptide fragments (2-residue and 15-residue) , we demonstrate our method, dubbed \texttt{CrysFormer}, can achieve accurate predictions, based on a much smaller dataset size and with reduced computation costs.
نوع الوثيقة: Working Paper
الوصول الحر: http://arxiv.org/abs/2310.03899Test
رقم الانضمام: edsarx.2310.03899
قاعدة البيانات: arXiv