Protocols

IFF specifications

Information


Unique identifier OMICS_19767
Name IFF
Alternative name INTERFACE Force Field
Software type Application/Script
Interface Command line interface
Restrictions to use None
Operating system Unix/Linux
Computer skills Advanced
Version 1.5
Stability Stable
Maintained Yes

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Documentation


Maintainers


  • person_outline Hendrik Heinz
  • person_outline Hendrik Heinz

Publication for INTERFACE Force Field

IFF citations

 (2)
call_split

Ultra thin enzymatic liquid membrane for CO2 separation and capture

2018
Nat Commun
PMCID: 5841395
PMID: 29515116
DOI: 10.1038/s41467-018-03285-x
call_split See protocol

[…] ata Bank accession number 1V9E) under different conditions relevant to CO2 separation, including interaction with silica nanopores. The silica nanopore atoms were modeled with the CHARMM36-compatible INTERFACE force field,. Protonation states of amino acids of the CA enzyme were selected according to the results of PROPKA analysis at pH 7. A rectangular silica nanopore was built based on the struc […]

library_books

Metal Ion Modeling Using Classical Mechanics

2017
PMCID: 5312828
PMID: 28045509
DOI: 10.1021/acs.chemrev.6b00440

[…] in computer simulations, in contrast to the wide range of values (+0.5e to +4.0e) employed in early work, which gave significant deviations in computed surface energies relative to experiment.In the INTERFACE force field, Heinz et al. parametrized atomic charges on the basis of experimentally determined charges, together with the covalent and ionic extent of the chemical bonds estimated using the […]

IFF institution(s)
Department of Polymer Engineering, University of Akron, Akron, OH, USA

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