Prediction of pKa values using the PM6 semiempirical method

Jimmy Charnley Kromann; Frej Larsen; Hadeel  Moustafa; Jan Halborg Jensen

doi:10.7717/peerj.2335

Prediction of pKa values using the PM6 semiempirical method

Jimmy Charnley Kromann, Frej Larsen, Hadeel Moustafa, Jan Halborg Jensen

Department of Chemistry

15 Citations (Scopus)

116 Downloads (Pure)

Original language	English
Article number	e2335
Journal	PeerJ
Volume	4
Number of pages	16
ISSN	2167-8359
DOIs	https://doi.org/10.7717/peerj.2335
Publication status	Published - 2016

Keywords

Electronic structure
pKa prediction
Semiempirical methods
Drug design

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10.7717/peerj.2335Licence: CC BY

Kromann_2016_Prediction_of_pKaFinal published version, 1.39 MBLicence: CC BY

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title = "Prediction of pKa values using the PM6 semiempirical method",

keywords = "Electronic structure, pKa prediction, Semiempirical methods, Drug design",

author = "Kromann, {Jimmy Charnley} and Frej Larsen and Hadeel Moustafa and Jensen, {Jan Halborg}",

year = "2016",

doi = "10.7717/peerj.2335",

language = "English",

volume = "4",

journal = "PeerJ",

issn = "2167-8359",

publisher = "PeerJ",

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TY - JOUR

T1 - Prediction of pKa values using the PM6 semiempirical method

AU - Kromann, Jimmy Charnley

AU - Larsen, Frej

AU - Moustafa, Hadeel

AU - Jensen, Jan Halborg

PY - 2016

Y1 - 2016

KW - Electronic structure

KW - pKa prediction

KW - Semiempirical methods

KW - Drug design

U2 - 10.7717/peerj.2335

DO - 10.7717/peerj.2335

M3 - Journal article

C2 - 27602298

SN - 2167-8359

VL - 4

JO - PeerJ

JF - PeerJ

M1 - e2335

ER -

Prediction of pKa values using the PM6 semiempirical method

Keywords

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