Exploring the applicability of density functional tight binding to transition metal ions. Parameterization for nickel with the spin‐polarized DFTB3 model-Reference-Cited by-同舟云学术

Exploring the applicability of density functional tight binding to transition metal ions. Parameterization for nickel with the spin‐polarized DFTB3 model

Published:2018-10-09 Issue:2 Volume:40 Page:400-413
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J Comput Chem

Author:

Vujović Milena¹,Huynh Mioy²,Steiner Sebastian³,Garcia‐Fernandez Pablo⁴,Elstner Marcus³,Cui Qiang²^ORCID,Gruden Maja¹^ORCID

Affiliation:

1. Center for Computational Chemistry and Bioinformatics, Faculty of ChemistryUniversity of Belgrade Studentski trg 12‐16 11001, Belgrade Serbia

2. Departments of Chemistry, Physics, Biomedical EngineeringBoston University 590 Commonwealth Avenue, Boston Massachusetts

3. Institute of Physical Chemistry & Institute of Biological Interfaces (IBG‐2), Karlsruhe Institute of Technology Kaiserstr. 12, Karlsruhe, 76131 Germany

4. Departamento de Ciencias de la Tierra y Fısica de la Materia CondensadaUniversidad de Cantabria,Cantabria Campus Internacional Avenida de los Castros s/n 39005, Santander Spain

Funder

National Institute of General Medical Sciences

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.25614

Reference102 articles.

1. Metal Ion Modeling Using Classical Mechanics

2. Zinc binding in proteins and solution: A simple but accurate nonbonded representation

3. Rational Design of Particle Mesh Ewald Compatible Lennard-Jones Parameters for +2 Metal Cations in Explicit Solvent

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