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  • Bauer, PaulUppsala universitet,Biokemi (author)

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

  • Article/chapterEnglish2018

Publisher, publication year, extent ...

  • Elsevier,2018
  • electronicrdacarrier

Numbers

  • LIBRIS-ID:oai:DiVA.org:uu-360517
  • https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-360517URI
  • https://doi.org/10.1016/j.softx.2017.12.001DOI

Supplementary language notes

  • Language:English
  • Summary in:English

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  • Subject category:ref swepub-contenttype
  • Subject category:art swepub-publicationtype

Notes

  • Title in the list of papers of Paul Bauer's thesis: Q Version 6, a comprehensive toolkit for empirical valence bond and related free energy calculations
  • Atomistic simulations have become one of the main approaches to study the chemistry and dynamicsof 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, anew version of the Q software package, which is a generalized package for empirical valence bond, linearinteraction energy, and other free energy calculations. In addition to general technical improvements, Q6extends the reach of the EVB implementation to fast approximations of quantum effects, extended solventdescriptions and quick estimation of the contributions of individual residues to changes in the activationfree energy of reactions.

Subject headings and genre

Added entries (persons, corporate bodies, meetings, titles ...)

  • Barrozo, AlexandreDepartment of Chemistry, University of Southern California, SGM 418, 3620 McClintock Ave., Los Angeles, CA 90089-1062, United StatesDepartment of Chemistry, University of Southern California, SGM 418, 3620 McClintock Ave., Los Angeles, CA 90089-1062, United States(Swepub:uu)aleba418 (author)
  • Purg, MihaUppsala universitet,Biokemi(Swepub:uu)mihpu392 (author)
  • Amrein, Beat AntonUppsala universitet,Institutionen för cell- och molekylärbiologi(Swepub:uu)beaam731 (author)
  • Esguerra, MauricioUppsala universitet,Beräkningsbiologi och bioinformatik(Swepub:uu)maues947 (author)
  • Wilson, Philippe BarrieLeicester School of Pharmacy, De Montfort University, The Gateway, Leicester LE1 9BH, UK (author)
  • Major, Dan ThomasDepartment of Chemistry, Bar-Ilan University, Ramat-Gan 52900, Israel (author)
  • Åqvist, JohanUppsala universitet,Beräkningsbiologi och bioinformatik(Swepub:uu)johanaq (author)
  • Kamerlin, Shina C. Lynn,1981-Uppsala universitet,Strukturbiologi(Swepub:uu)lynka392 (author)
  • Uppsala universitetBiokemi (creator_code:org_t)

Related titles

  • In:SoftwareX: Elsevier7, s. 388-3952352-7110

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