Prediction of pKa values using the PM6 semiempirical method

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

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@article{72a6530509124d69b3a7958c4ee53216,

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",

}

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 -