Fast method for quantum mechanical molecular dynamics

Niklasson, Anders M. N.; Cawkwell, Marc J.

doi:10.1103/PhysRevB.86.174308

Title: Fast method for quantum mechanical molecular dynamics

Full Record
Other Related Research

Authors:: Niklasson, Anders M. N.; Cawkwell, Marc J.

Publication Date:: Thu Nov 29 00:00:00 EST 2012

Sponsoring Org.:: USDOE

OSTI Identifier:: 1101854

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Volume: 86; Journal Issue: 17; Journal ID: ISSN 1098-0121

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Niklasson, Anders M. N., and Cawkwell, Marc J. Fast method for quantum mechanical molecular dynamics.  United States: N. p., 2012. 
Web.  doi:10.1103/PhysRevB.86.174308.

Copy to clipboard


                    Niklasson, Anders M. N., & Cawkwell, Marc J. Fast method for quantum mechanical molecular dynamics.  United States.  https://doi.org/10.1103/PhysRevB.86.174308

Copy to clipboard


                    Niklasson, Anders M. N., and Cawkwell, Marc J. Thu .  
"Fast method for quantum mechanical molecular dynamics".  United States.  https://doi.org/10.1103/PhysRevB.86.174308.

Copy to clipboard


                    
@article{osti_1101854,

  title        = {Fast method for quantum mechanical molecular dynamics},

  author       = {Niklasson, Anders M. N. and Cawkwell, Marc J.},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.86.174308},

  journal      = {Physical Review B},

  number       = 17,

  volume       = 86,

  place        = {United States},

  year         = {Thu Nov 29 00:00:00 EST 2012},

  month        = {Thu Nov 29 00:00:00 EST 2012}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (Publisher)

Publisher's Version of Record
https://doi.org/10.1103/PhysRevB.86.174308

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 20 works

Citation information provided by
Web of Science

Save / Share:

Export Metadata

Save to My Library

Similar Records in DOE PAGES and OSTI.GOV collections:

Graph Partitioning Methods for Fast Parallel Quantum Molecular Dynamics

Technical Report Djidjev, Hristo Nikolov ; Hahn, Georg ; Mniszewski, Susan M. ; ...

This presentation explores parallel computing dynamics and its application in materials science.
https://doi.org/10.2172/1330079

Full Text Available
Dynamics of ligand exchange mechanism at Cu(II) in water: An ab initio quantum mechanical charge field molecular dynamics study with extended quantum mechanical region

Journal Article Moin, Syed Tarique ; Hofer, Thomas S. ; Weiss, Alexander K. H. ; ... - Journal of Chemical Physics

Ab initio quantum mechanical charge field molecular dynamics (QMCF-MD) were successfully applied to Cu(II) embedded in water to elucidate structure and to understand dynamics of ligand exchange mechanism. From the simulation studies, it was found that using an extended large quantum mechanical region including two shells of hydration is required for a better description of the dynamics of exchanging water molecules. The structural features characterized by radial distribution function, angular distribution function and other analytical parameters were consistent with experimental data. The major outcome of this study was the dynamics of exchange mechanism and reactions in the first hydration shellmore »« less
https://doi.org/10.1063/1.4811114
Hybrid quantum mechanical/molecular mechanical force field development for large flexible molecules. A molecular dynamics study of 18-crown-6

Journal Article Thompson, M A - Journal of Physical Chemistry

We present a hybrid quantum mechanical/molecular mechanical (QM/MM) molecular dynamics study of 18-crown-6 (18c6) in both polar hydrogen bonding and nonpolar solvents. The QM/MM method described here is based on our previous QM/MM study of K{sup +}/18c6 which employed the semiempirical AM1 method for 18c6 and the SPC/e model for H{sub 2}O. We improve our previous QM/MM method by including MM torsion terms to better describe the energetics of OCCO and COCC rotamers. The torsion terms are parametrized against the ab initio calculations of Jaffe et al. for 1,2-dimethoxyethane. The resulting torsion-modified AM1 Hamiltonian is used with our previous QM/MMmore »« less
https://doi.org/10.1021/j100013a058
Hybrid Quantum Mechanics/Molecular Mechanics-Based Molecular Dynamics Simulation of Acid-Catalyzed Dehydration of Polyols in Liquid Water

Journal Article Caratzoulas, Stavros ; Courtney, Timothy ; Vlachos, Dionisios G. - Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory
https://doi.org/10.1021/jp203436e
Elucidation of Agonist and Antagonist Dynamic Binding Patterns in ER-α by Integration of Molecular Docking, Molecular Dynamics Simulations and Quantum Mechanical Calculations

Journal Article Sakkiah, Sugunadevi ; Selvaraj, Chandrabose ; Guo, Wenjing ; ... - International Journal of Molecular Sciences (Online)

Estrogen receptor alpha (ERα) is a ligand-dependent transcriptional factor in the nuclear receptor superfamily. Many structures of ERα bound with agonists and antagonists have been determined. However, the dynamic binding patterns of agonists and antagonists in the binding site of ERα remains unclear. Therefore, we performed molecular docking, molecular dynamics (MD) simulations, and quantum mechanical calculations to elucidate agonist and antagonist dynamic binding patterns in ERα. 17β-estradiol (E2) and 4-hydroxytamoxifen (OHT) were docked in the ligand binding pockets of the agonist and antagonist bound ERα. The best complex conformations from molecular docking were subjected to 100 nanosecond MD simulations. Hierarchicalmore »« less
https://doi.org/10.3390/ijms22179371

Full Text Available

Similar Records