Q6: A comprehensive toolkit for empirical valence bond and related free energy calculations

Simple item page
dc.cclicenceCC-BY-NC-NDen
dc.contributor.authorBauer, Paulen
dc.contributor.authorBarrozo, Alexandreen
dc.contributor.authorPurg, Mihaen
dc.contributor.authorAmrein, Beat Antonen
dc.contributor.authorEsguerra, Mauricioen
dc.contributor.authorWilson, Philippe B.en
dc.contributor.authorMajor, Dan Thomasen
dc.contributor.authorAqvist, Johanen
dc.contributor.authorKamerlin, Shina Caroline Lynnen
dc.date.acceptance2017-12-03en
dc.date.accessioned2018-01-09T10:01:15Z
dc.date.available2018-01-09T10:01:15Z
dc.date.issued2018-01-04
dc.descriptionOpen access articleen
dc.description.abstractAtomistic simulations have become one of the main approaches to study the chemistry and dynamics of biomolecular systems in solution. Chemical modelling is a powerful way to understand biochemistry, with a number of different programs available to perform specialized calculations. We present here Q6, a new version of the Q software package, which is a generalized package for empirical valence bond, linear interaction energy, and other free energy calculations. In addition to general technical improvements, Q6 extends the reach of the EVB implementation to fast approximations of quantum effects, extended solvent descriptions and quick estimation of the contributions of individual residues to changes in the activation free energy of reactions.en
dc.funderEuropean Research Councilen
dc.funderSwedish Research Councilen
dc.funderSwedish National Infrastructure for Computingen
dc.identifier.citationBauer, P., et al. (2018) Q6: A comprehensive toolkit for empirical valence bond and related free energy calculations. SoftwareX, 7, pp. 388-395en
dc.identifier.doihttps://doi.org/10.1016/j.softx.2017.12.001
dc.identifier.issn2352-7110
dc.identifier.urihttp://hdl.handle.net/2086/15064
dc.language.isoenen
dc.peerreviewedYesen
dc.projectidFP7/2007–2013en
dc.projectid2014-3688, 2014-2118 and 2015-04928en
dc.projectidSNIC 2016/34-27en
dc.publisherELSEVIERen
dc.researchgroupChemistry for Healthen
dc.researchinstituteLeicester Institute for Pharmaceutical Innovation - From Molecules to Practice (LIPI)en
dc.subjectFree energy perturbationen
dc.subjectempirical valence bonden
dc.subjectmolecular dynamics simulationen
dc.subjectpath integral calculationsen
dc.titleQ6: A comprehensive toolkit for empirical valence bond and related free energy calculationsen
dc.typeArticleen

Files

Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
1-s2.0-S2352711017300675-main.pdf
Size:
1.34 MB
Format:
Adobe Portable Document Format
Description:
Main article
Download
License bundle
Now showing 1 - 1 of 1
No Thumbnail Available
Name:
license.txt
Size:
4.2 KB
Format:
Item-specific license agreed upon to submission
Description:
Download

Collections

Leicester School of Pharmacy