Sökning: onr:"swepub:oai:DiVA.org:uu-360517" > Q6 :
Fältnamn | Indikatorer | Metadata |
---|---|---|
000 | 03485naa a2200421 4500 | |
001 | oai:DiVA.org:uu-360517 | |
003 | SwePub | |
008 | 180914s2018 | |||||||||||000 ||eng| | |
024 | 7 | a https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-3605172 URI |
024 | 7 | a https://doi.org/10.1016/j.softx.2017.12.0012 DOI |
040 | a (SwePub)uu | |
041 | a engb eng | |
042 | 9 SwePub | |
072 | 7 | a ref2 swepub-contenttype |
072 | 7 | a art2 swepub-publicationtype |
100 | 1 | a Bauer, Paulu Uppsala universitet,Biokemi4 aut0 (Swepub:uu)pauba337 |
245 | 1 0 | a Q6 :b A comprehensive toolkit for empirical valence bond and related free energy calculations |
264 | 1 | b Elsevier,c 2018 |
338 | a electronic2 rdacarrier | |
500 | a 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 | |
520 | a 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. | |
650 | 7 | a NATURVETENSKAPx Data- och informationsvetenskapx Programvaruteknik0 (SwePub)102052 hsv//swe |
650 | 7 | a NATURAL SCIENCESx Computer and Information Sciencesx Software Engineering0 (SwePub)102052 hsv//eng |
700 | 1 | a Barrozo, Alexandreu Department 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 States4 aut0 (Swepub:uu)aleba418 |
700 | 1 | a Purg, Mihau Uppsala universitet,Biokemi4 aut0 (Swepub:uu)mihpu392 |
700 | 1 | a Amrein, Beat Antonu Uppsala universitet,Institutionen för cell- och molekylärbiologi4 aut0 (Swepub:uu)beaam731 |
700 | 1 | a Esguerra, Mauriciou Uppsala universitet,Beräkningsbiologi och bioinformatik4 aut0 (Swepub:uu)maues947 |
700 | 1 | a Wilson, Philippe Barrieu Leicester School of Pharmacy, De Montfort University, The Gateway, Leicester LE1 9BH, UK4 aut |
700 | 1 | a Major, Dan Thomasu Department of Chemistry, Bar-Ilan University, Ramat-Gan 52900, Israel4 aut |
700 | 1 | a Åqvist, Johanu Uppsala universitet,Beräkningsbiologi och bioinformatik4 aut0 (Swepub:uu)johanaq |
700 | 1 | a Kamerlin, Shina C. Lynn,d 1981-u Uppsala universitet,Strukturbiologi4 aut0 (Swepub:uu)lynka392 |
710 | 2 | a Uppsala universitetb Biokemi4 org |
773 | 0 | t SoftwareXd : Elsevierg 7, s. 388-395q 7<388-395x 2352-7110 |
856 | 4 | u https://doi.org/10.1016/j.softx.2017.12.001y Fulltext |
856 | 4 | u https://uu.diva-portal.org/smash/get/diva2:1248129/FULLTEXT02.pdfx primaryx Raw objecty fulltext:print |
856 | 4 | u https://doi.org/10.1016/j.softx.2017.12.001 |
856 | 4 8 | u https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-360517 |
856 | 4 8 | u https://doi.org/10.1016/j.softx.2017.12.001 |
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