Combined Quantum Mechanical and Molecular Mechanical Modelling of Biomolecular Interactions

Combined Quantum Mechanical and Molecular Mechanical Modelling of Biomolecular Interactions continues the tradition of the Advances in Protein Chemistry and Structural Biology series has been the essential resource for protein chemists. Each volume brings forth new information about protocols and analysis of proteins, with each thematically organized volume guest edited by leading experts in a broad range of protein-related topics. Describes advances in application of powerful techniques in the biosciencesProvides cutting-edge developments in protein chemistry and structural biologyChapters are written by authorities in their field Targeted to a wide audience of researchers, specialists, and students INDICE: PUPIL: a software integration system for multi-scale QM/MM MD simulations and its application to biomolecular systemsJoan TorrasUsing QM/MM non-equilibrium dynamics to determine enzyme reaction free energiesMarcelo Adrian MartiTowards better drug re-positioning:  Predicting novel drug-target interactions of the shelved molecules with QM/MM based approachesPoonam SinghExcited states and photochemistry of chromophores in the photoactive proteins explored by the combined quantum mechanical and molecular mechanical calculationsWeihai FangQm/Mm Studies Reveal How Substrate-Substrate and Enzyme-Substrate Interactions Modulate Retaining Glycosyltransferases Catalysis and MechanismLaura MasgrauQM and QM/MM methods compared - case studies on reaction mechanisms of metalloenzymesMaciej Szaleniec, Tomasz Borowski and Matthew Quesne

• ISBN: 978-0-12-802003-6
• Editorial: Academic Press
• Encuadernacion: Cartoné
• Páginas: 488
• Fecha Publicación: 01/10/2015
• Nº Volúmenes: 1
• Idioma: Inglés