- ホーム
- > 洋書
- > ドイツ書
- > Mathematics, Sciences & Technology
- > Chemistry
- > organic chemistry
Full Description
Aimed at researchers in the molecular life sciences, this unique reference summarizes current approaches for harnessing the power of machine learning for more efficient full quantum mechanical (FQM) calculations in protein systems. Application examples range from property calculations (energy, force field, stability, protein-protein interaction, thermostability, molecular dynamics) to protein structure prediction to protein design and the optimization of enzymatic activity. From a methodological point of view, the practical reference covers the most important machine learning models and algorithms, from deep neural network (DNN) and transfer learning (TL) to hybrid unsupervised and supervised learning.
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
