Geometry optimization of steroid sulfatase inhibitors - the influence on the free binding energy with STS

Karolina Jagiełło , Anita Sosnowska , Supratik Kar , Sebastian Demkowicz , Mateusz Daśko , Jerzy Leszczynski , Janusz Rachoń , Tomasz Puzyn

Abstract

n/a
Author Karolina Jagiełło (FCh/DEChR/LECh)
Karolina Jagiełło,,
- Laboratory of Environmental Chemometrics
, Anita Sosnowska (FCh/DEChR/LECh)
Anita Sosnowska,,
- Laboratory of Environmental Chemometrics
, Supratik Kar
Supratik Kar,,
-
, Sebastian Demkowicz
Sebastian Demkowicz,,
-
, Mateusz Daśko
Mateusz Daśko,,
-
, Jerzy Leszczynski
Jerzy Leszczynski,,
-
, Janusz Rachoń
Janusz Rachoń,,
-
, Tomasz Puzyn (FCh/DEChR/LECh)
Tomasz Puzyn,,
- Laboratory of Environmental Chemometrics
Journal seriesStructural Chemistry, ISSN 1040-0400, (A 25 pkt)
Issue year2017
Vol28
No4
Pages1017-1032
Publication size in sheets0.75
Keywords in Englishsteroid sulfatase inhibitors, geometry optimization, molecular docking, molecular mechanics, quantum mechanics
ASJC Classification1606 Physical and Theoretical Chemistry; 3104 Condensed Matter Physics
DOIDOI:10.1007/s11224-016-0903-x
URL http://link.springer.com/content/pdf/10.1007%2Fs11224-016-0903-x.pdf
Languageen angielski
LicenseOther; published final; Uznanie Autorstwa (CC-BY); with publication
Not used for evaluationyes
Score (nominal)0
Publication indicators WoS Citations = 5.000; Scopus SNIP (Source Normalised Impact per Paper): 2017 = 0.525; WoS Impact Factor: 2017 = 2.019 (2) - 2017=1.526 (5)
Citation count*10 (2020-08-09)
Additional fields
UwagiArtykuł został zgłoszony do parametryzacji za lata 2013-2016
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