✦ LIBER ✦

Force field simulation of moving ions in multi-molecular systems

✍ Scribed by W. Charzewski; G.W. Herzog; H. Leitner

Publisher: Elsevier Science
Year: 1984
Weight: 546 KB
Volume: 21
Category: Article
ISSN: 0376-4583
DOI: 10.1016/0376-4583(84)90129-8

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

United atom force field for phospholipid

United atom force field for phospholipid membranes: Constant pressure molecular dynamics simulation of dipalmitoylphosphatidicholine/water system

✍ Smondyrev, Alexander M.; Berkowitz, Max L. 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 316 KB 👁 1 views

We refined the united atom field for the simulations of phospholipid membranes. To validate this potential we performed 1000-ps Ž . constant pressure simulation of a dipalmitoylphosphatidicholine DPPC bilayer ˚2 Ž . at T s 50Њ C. The average area per head group 61.6 " 0.6 A obtained in our ˚2 Ž . si

Polarizable force field for water-dimeth

Polarizable force field for water-dimethyl sulfoxide systems: II properties of mixtures by molecular dynamics simulations

✍ Qiang Zhang; Xia Zhang; Dong-Xia Zhao 📂 Article 📅 2009 🏛 Elsevier Science 🌐 English ⚖ 1000 KB

A consistent polarizable force field for dimethyl sulfoxide (DMSO) with the TIP4P-FQ (fluctuating charge) water model was developed to explore the properties of pure DMSO liquid and the DMSO-water mixtures in this work. The DMSO-water mixtures at a range of concentrations of DMSO were selected to ex

Quantum mechanical charge field molecula

Quantum mechanical charge field molecular dynamics simulation of the TiO2+ ion in aqueous solution

✍ M. Qaiser Fatmi; Thomas S. Hofer; Bernhard R. Randolf; Bernd M. Rode 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 438 KB 👁 2 views

## Abstract Structural and dynamical properties of the TiO^2+^ ion in aqueous solution have been investigated by using the new ab initio quantum mechanical charge field (QMCF) molecular dynamics (MD) formalism, which does not require any other potential functions except those for solvent–solvent in

Force-field modeling through quantum mec

Force-field modeling through quantum mechanical calculations: Molecular dynamics simulations of a nematogenic molecule in its condensed phases

✍ Ivo Cacelli; Carlo Federico Lami; Giacomo Prampolini 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 552 KB

## Abstract Interaction energy of the 4‐__n__‐pentyloxy‐4′‐cyanobiphenyl (5OCB) dimer is computed at MP2 level, for many geometrical arrangements using the Fragmentation Reconstruction Method (FRM). DFT calculations are performed for a number of geometries of the monomer. The resulting database is

What Far-Infrared Spectra Can Contribute

What Far-Infrared Spectra Can Contribute to the Development of Force Fields for Ionic Liquids Used in Molecular Dynamics Simulations

✍ Thorsten Köddermann; Koichi Fumino; Ralf Ludwig; José N. Canongia Lopes; Agílio 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 274 KB

## Abstract **Symbiosis:** Far‐infrared spectra can be used to check the quality of force fields for molecular dynamics simulations of ionic liquids. On the other hand, MD simulations can explain the molecular basis of measured properties for this new liquid material (see picture).magnified image

All-atom empirical force field for nucle

All-atom empirical force field for nucleic acids: II. Application to molecular dynamics simulations of DNA and RNA in solution

✍ MacKerell, Alexander D.; Banavali, Nilesh K. 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 300 KB 👁 3 views

Molecular dynamics simulations based on empirical force fields can greatly enhance knowledge of DNA and RNA structure and dynamics in solution. Presented are results on simulations of three DNA sequences and one RNA sequence using the new all-atom CHARMM27 force field for nucleic acids presented in