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Full Description
Harness the power of machine learning for quick and efficient calculations of protein structures and properties
Machine Learning in Protein Science is a unique and practical reference that shows how to employ machine learning approaches for full quantum mechanical (FQM) calculations of protein structures and properties, thereby saving costly computing time and making this technology available for routine users.
Machine Learning in Protein Science provides comprehensive coverage of topics including:
Machine learning models and algorithms, from deep neural network (DNN) and transfer learning (TL) to hybrid unsupervised and supervised learning
Protein structure predictions with AlphaFold to predict the effects of point mutations
Modeling and optimization of the catalytic activity of enzymes
Property calculations (energy, force field, stability, protein-protein interaction, thermostability, molecular dynamics)
Protein design and large language models (LLMs) of protein systems
Machine Learning in Protein Science is an essential reference on the subject for biochemists, molecular biologists, theoretical chemists, biotechnologists, and medicinal chemists, as well as students in related programs of study.
Contents
Introduction
Fundamentals of Theoretical Calculations on Protein Systems
Protein Structure Prediction by Artificial Intelligence
Methods and Tools for Predicting Protein Folding from Free Energy Change upon Mutation
Deep Neural Network-assisted Full-System Quantum Mechanical (FQM) Calculations of Proteins
Transfer Learning-assisted Full-System Quantum Mechanical (FQM) Calculations of Proteins
Protein Interaction Prediction with Artificial Intelligence
Protein Function Annotation with Machine Learning
Machine Learning-driven ab initio Protein Design
Large Language Models of Protein Systems
Outlook
