Multiscale dynamics simulations : nano and nano-bio systems in complex environments /: nano and nano-bio systems in complex environments. (2021)

• Record Type: Book
• Further Information: Note: Edited by Dennis R. Salahub, Dongqing Wei.
• Editors: Salahub, Dennis R, 1946-; (Professor of Bioinformatics and Biostatistics), Wei, Dongqing
• Contents: QM/MM with Auxiliary DFT in deMon2k; Computational Enzymology: A Challenge for Multiscale Approaches; QM/MM Simulations of Proteins: Is Explicit Inclusion of Polarization on the Horizon?; Electron and Molecular Dynamics Simulations with Polarizable Embedding; DFTB and Hybrid-DFTB Schemes: Application to Metal Nanosystems, Isolated and in Environments; From Atomic Orbitals to Nano-scale Charge Transport with Mixed Quantum/Classical Non-adiabatic Dynamics: Method, Implementation and Application; Modeling Nanocatalytic Reactions with DFTB/MM-MD and DFTB/NMD; Hohenberg–Kohn Theorems as a Basis for Multi-scale Simulations: Frozen-density Embedding Theory; 3D-RISM-KH Molecular Solvation Theory; Free Energy Analysis Algorithms along Transition Paths and Transmembrane Ion Permeation; Pathways in Classification Space: Machine Learning as a Route to Predicting Kinetics of Structural Transitions in Atomic Crystals; Machine Learning Algorithms for the Analysis of Molecular Dynamics Simulation Trajectories
• Edition: 1st
• Publisher Details: Cambridge : Royal Society of Chemistry
• Publication Date: 2021
• Extent: 1 online resource
• Subjects: 620.5; Nanobiotechnology; Nanotechnology -- Mathematical models; Biotechnology -- Mathematical models
• Languages: English
• ISBNs: 9781839164675; 9781839164668
• Related ISBNs: 9781839161780
• Notes: Note: Description based on CIP data; resource not viewed.
• Access Rights: Legal Deposit; Only available on premises controlled by the deposit library and to one user at any one time; The Legal Deposit Libraries (Non-Print Works) Regulations (UK).
• Access Usage: Restricted: Printing from this resource is governed by The Legal Deposit Libraries (Non-Print Works) Regulations (UK) and UK copyright law currently in force.