Dft and dft ml hybrid approaches for biological entities
Auteur :
Srivastava, Ruby / Srivastava, Ambrish Kumar
Éditeur :
Taylor & Francis Ltd
ISBN :
9781041306283
Date de publication :
5 févr. 2027
Dimensions :
23,4 x 15,6 cm
Langue :
Anglais
Pays d'origine :
Grande Bretagne
This book explores the integration of DFT, MD simulations, and hydrogen-bonding analyses in biologically relevant systems, while highlighting the principles, advantages, limitations, and emerging applications of DFT–ML with XAI-MD approaches in biomolecular research and the rational design of metalloenzymes as advanced biocatalysts.