From Quantum Mechanics to Force Fields: A Topical Collection from Theoretical Chemistry Accounts

ISBN-13: 9783662511756 / Angielski / Miękka / 2016 / 204 str.

Jean-Philip Piquemal;Kenneth D Jordan (University of Pittsbur

Opis

The authors of this volume illustrate recent trends in the design and application of accurate force fields. Expert authors discuss the optimization and parametrization of new models, put in perspectives the actual importance of the polarization energy, as well as review or propose new models explicitly for incorporating polarization.

Spis treści

CL&P: A generic and systematic force field for ionic liquids modeling.- Optimization of the Explicit Polarization (X-Pol) Potential  using a Hybrid Density Functional.- A coarse-grained model for β-D-glucose based on force matching.- A Distributed Point Polarizable Force Field for Carbon Dioxide.- The polarizing forces of water.- How Polarization Damping Affects Ion Solvation Dynamics.- Analytic gradient and molecular dynamics simulations using the fragment molecular orbital method with effective potentials.- Recent Applications and Developments of Charge Equilibration Force Fields for Modeling Dynamical Charges in Classical Molecular Dynamics Simulations.- Towards accurate solvation dynamics of lanthanides and actinides in water using polarizable force fields: from gas phase energetics to hydration free energies.- Polarisable multipolar electrostatics from the machine learning method Kriging: an application to alanine.- Automation of AMOEBA polarizable force field parameterization for small molecules.- Including many-body effects in models for ionic liquids.- Polarization effects in protein-ligand calculations extend farther than the actual induction energy.- Achieving fast convergence of ab initio free energy perturbation calculations with the adaptive force matching method.- Density-functional expansion methods: Grand challenges.

Blurb

The authors of this volume illustrate recent trends in the design and application of accurate force fields. 15 papers reflect the present questions including the strategies for (i) the inclusion of the polarization energy and (ii) an optimal parametrization of models. They highlight the directions to follow as new exciting fields of application emerge. Expert authors discuss the optimization and parametrization of new models, put in perspectives the actual importance of the polarization energy, as well as review or propose new models explicitly for incorporating polarization. They also present models that are applied to difficult systems or challenging fields of application.
Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print format. This volume is of benefit in particular to those research groups and libraries that have chosen to have only electronic access to the journal. It also provides valuable content for all researchers in theoretical chemistry.