E-Book, Englisch, 596 Seiten
Cui / Meuwly / Ren Many-Body Effects and Electrostatics in Biomolecules
Erscheinungsjahr 2016
ISBN: 978-981-4613-93-4
Verlag: Pan Stanford Publishing
Format: PDF
Kopierschutz: Adobe DRM (»Systemvoraussetzungen)
E-Book, Englisch, 596 Seiten
ISBN: 978-981-4613-93-4
Verlag: Pan Stanford Publishing
Format: PDF
Kopierschutz: Adobe DRM (»Systemvoraussetzungen)
An important challenge that the field faces is to develop the next generation of computational models that strike the proper balance of computational efficiency and accuracy, so that problems of increasing complexity can be tackled in a systematic, robust manner. With contributions by leading experts in the area of biomolecular simulations, this book discusses cutting-edge ideas regarding effective strategies to describe many-body effects and electrostatics at quantum, classical, and coarse-grained levels. It not only provides an up-to-date snapshot of the current simulation field but also stimulates exchange of ideas across different sub-fields of modern computational (bio)chemistry.
Autoren/Hrsg.
Fachgebiete
Weitere Infos & Material
QM and QM/MM Methods
Polarizable continuum models for (bio)molecular electrostatics: Basic theory and recent developments for macromolecules and simulations, J. M. Herbert, A. W. Lange
A modified divide-and-conquer linear-scaling quantum force field with multipolar charge densities, T. J. Giese, D. M. York
Explicit polarization theory, Y. Wang, M. J. M. Mazack, D. G. Truhlar, J. Gao
Effective fragment potential method, L. Slipchenko
Quantum mechanical methods for quantifying and analyzing non-covalent interactions and for force-field development, D. Sherrill, K. Merz
Force field development with density-based energy decomposition analysis, N. Zhou, Q. Wu, Y. Zhang
Atomistic Models
Differential geometry-based solvation and electrolyte transport models for biomolecular modeling: a review, W. Guowei, N. Baker
Explicit inclusion of induced polarization in atomistic force fields based on the classical Drude oscillator model, A. Savelyev, B. Roux, A. D. Mackerell, Jr.
Multipolar force fields for atomistic simulations, M. Meuwly, T. Bereau
Quantum mechanics based polarizable force field for proteins, C. Ji, Y. Mei, J. Zhang
Status of the Gaussian electrostatic model, a density-based polarizable force field, G. A. Cisneros, J.-P. Piquemal
Water models: Looking forward by looking backward, T. Ichiye
Coarse-Grained Models
A physics-based coarse-grained model with electric multipoles, G. Li
Coarse-grained membrane force field based on Gay–Berne potential and electric multipoles, D. Lin, A. Grossfield
Perspectives on the coarse-grained models of DNA, I. Echeverria, G. Papoian
RNA coarse-grained model theory, D. Bell, P. Ren
