𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Fluctuating charge force fields for aqueous solutions

✍ Scribed by Steven W. Rick; Steven J. Stuart; Joel S. Bader; B.J. Berne

Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
933 KB
Volume
65-66
Category
Article
ISSN
0167-7322

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

CHARMM fluctuating charge force field fo
CHARMM fluctuating charge force field for proteins: I parameterization and application to bulk organic liquid simulations
✍ Sandeep Patel; Charles L. Brooks III πŸ“‚ Article πŸ“… 2003 πŸ› John Wiley and Sons 🌐 English βš– 267 KB

A first-generation fluctuating charge (FQ) force field to be ultimately applied for protein simulations is presented. The electrostatic model parameters, the atomic hardnesses, and electronegativities, are parameterized by fitting to DFT-based charge responses of small molecules perturbed by a dipol

CHARMM fluctuating charge force field fo
CHARMM fluctuating charge force field for proteins: II Protein/solvent properties from molecular dynamics simulations using a nonadditive electrostatic model
✍ Sandeep Patel; Alexander D. Mackerell Jr.; Charles L. Brooks III πŸ“‚ Article πŸ“… 2004 πŸ› John Wiley and Sons 🌐 English βš– 416 KB πŸ‘ 1 views

## Abstract A fluctuating charge (FQ) force field is applied to molecular dynamics simulations for six small proteins in explicit polarizable solvent represented by the TIP4P‐FQ potential. The proteins include 1FSV, 1ENH, 1PGB, 1VII, 1H8K, and 1CRN, representing both helical and β‐sheet secondary s

Systematic comparison of force fields fo
Systematic comparison of force fields for microscopic simulations of NaCl in aqueous solutions: Diffusion, free energy of hydration, and structural properties
✍ Michael Patra; Mikko Karttunen πŸ“‚ Article πŸ“… 2004 πŸ› John Wiley and Sons 🌐 English βš– 198 KB

In this article we compare different force fields that are widely used (Gromacs, Charmm-22/x-Plor, Charmm-27, Amber-1999, OPLS-AA) in biophysical simulations containing aqueous NaCl. We show that the uncertainties of the microscopic parameters of, in particular, sodium, and, to a lesser extent, chlo