Zobrazeno 1 - 10
of 12
pro vyhledávání: '"Markus Haeberlein"'
Publikováno v:
Drug Bioavailability: Estimation of Solubility, Permeability, Absorption and Bioavailability, Volume 40, Second Edition
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4d0a66162e254b6e29406d59d40aa313
https://doi.org/10.1002/9783527623860.ch15
https://doi.org/10.1002/9783527623860.ch15
Autor:
Ulf Norinder, Markus Haeberlein
Publikováno v:
Drug Bioavailability: Estimation of Solubility, Permeability, Absorption and Bioavailability
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::97dacabcff83aa25280c524b77754d14
https://doi.org/10.1002/3527601473.ch16
https://doi.org/10.1002/3527601473.ch16
Publikováno v:
Scopus-Elsevier
A strategy for force field parameterization of relatively large transition metal systems to a reasonable cost using non-local density functional theory (DFT) has been developed. The strategy also makes it possible to derive parameters for dummy atoms
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::158511f5a1612c33310a500ade54d452
https://doi.org/10.1016/s0166-1280(96)04978-0
https://doi.org/10.1016/s0166-1280(96)04978-0
Publikováno v:
Journal of the American Chemical Society. 119:4239-4244
O−H bond dissociation energies (BDEs) of phenol, p-aminophenol, and p-nitrophenol have been computed using ab initio and density functional theory (DFT) methods. The MP2 and MP4 methods consistently overestimate the absolute BDEs but provide reason
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ea6ad33a2b2d304aed1f26a31f4d0850
https://doi.org/10.1021/ja962931+
https://doi.org/10.1021/ja962931+
Autor:
Tore Brinck, Markus Haeberlein
Publikováno v:
Scopus-Elsevier
Octanol–water partition coefficients are frequently used in quantitative structure–activity relationships. A correlation based on computed theoretical descriptors is presented for the prediction of octanol–water partition coefficients (Pow). An
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6fa9c3768bbe3291336c6d2bbdeb4d95
https://doi.org/10.1039/a604687h
https://doi.org/10.1039/a604687h
Publikováno v:
Nature reviews. Drug discovery. 12(12)
The 'quality' of small-molecule drug candidates, encompassing aspects including their potency, selectivity and ADMET (absorption, distribution, metabolism, excretion and toxicity) characteristics, is a key factor influencing the chances of success in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dd7a11d8259778b1a6b85a3584165cdc
https://pubmed.ncbi.nlm.nih.gov/24287782
https://pubmed.ncbi.nlm.nih.gov/24287782
Autor:
Jyoti Malhotra, Anjanabha Saha, Adriana Villella, Eric Roskelley, Megan Foley, Ken Longo, David Hurtado, Ken Giuliano, Daniel Finley, Brad Tait, Andrés Hurtado-Lorenzo, Mohmmad Hafiz, Markus Haeberlein, James Soper, Dan Garza, Randy King, Eva Nokes, Peter H. Reinhart
Publikováno v:
Alzheimer's & Dementia. 9
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ea1b52cf81842cbed44de04cd7768ddf
https://doi.org/10.1016/j.jalz.2013.04.221
https://doi.org/10.1016/j.jalz.2013.04.221
Autor:
Megan Foley, Randall W. King, Anjanabha Saha, Donald C. Lo, Markus Haeberlein, Daniel Finley, James Soper, Benbo Gao, Peter H. Reinhart, Jyoti Malhotra, Brad Tait, Adriana Villella, Akhil Bhalla, Kenneth Giuliano, Barbara Calamani, Eva Nokes, Dan Garza, Andrés Hurtado-Lorenzo, Mohmmad Hafiz
Publikováno v:
The FASEB Journal. 27
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::596a0181147f86c94b87a1cefdba3b8d
https://doi.org/10.1096/fasebj.27.1_supplement.lb131
https://doi.org/10.1096/fasebj.27.1_supplement.lb131
Autor:
Markus Haeberlein and, Tore Brinck
Publikováno v:
Scopus-Elsevier
Para-substituted phenoxide ions are characterized by a strong resonance interaction between the oxygen and the substituent when the substituent is electron-accepting. We have modeled these interactions by computing the minima of the electrostatic pot
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::779a30c2b40917247884e859c09c5121
https://doi.org/10.1021/jp960393h
https://doi.org/10.1021/jp960393h
Publikováno v:
Canadian Journal of Chemistry. 70:2209-2214
Using an abinitio self-consistent-field molecular orbital approach, we computed 3-21G//STO-3G* and STO-5G//STO-3G* electrostatic potentials and average local ionization energies for 17 para-substituted anilines. Our results demonstrate that the most
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6dd9a42e982de7cd1a6ef209c21b757c
https://doi.org/10.1139/v92-277
https://doi.org/10.1139/v92-277