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Vazquez-Mayagoita, A
,
Huertas O
,
Fuentes-Cabrera M
,
Sumpter BG
,
Orozco M
,
Luque FJ
. 2008.
Ab initio study of naphtho-homologated DNA bases
.
The journal of physical chemistry.B. 112(7):2179-2186.
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Vazquez-Mayagoitia, A
,
Huertas O
,
Brancolini G
,
Migliore A
,
Sumpter BG
,
Orozco M
,
Luque FJ
,
Felice DR
,
Fuentes-Cabrera M
. 2009.
Ab initio study of the structural, tautomeric, pairing, and electronic properties of seleno-derivatives of thymine
.
The journal of physical chemistry.B. 113(43):14465-14472.
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Dymock, B
,
Barril X
,
Beswick M
,
Collier A
,
Davies N
,
Drysdale M
,
Fink A
,
Fromont C
,
Hubbard RE
,
Massey A
et al.
. 2004.
Adenine derived inhibitors of the molecular chaperone HSP90-SAR explained through multiple X-ray structures
.
Bioorganic & medicinal chemistry letters. 14(2):325-328.
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Seco, J
,
Ferrer-Costa C
,
Campanera JM
,
Soliva R
,
Barril X
. 2011.
Allosteric regulation of PKCtheta: Understanding multistep phosphorylation and priming by ligands in AGC kinases
.
Proteins.
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Seco, J
,
Ferrer-Costa C
,
Campanera JM
,
Soliva R
,
Barril X
. 2012.
Allosteric regulation of PKCθ: understanding multistep phosphorylation and priming by ligands in AGC kinases.
.
Proteins. 80(1):269-80.
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Curutchet, C
,
Poater J
,
Sola M
,
Elguero J
. 2011.
Analysis of the Effects of N-Substituents on Some Aspects of the Aromaticity of Imidazoles and Pyrazoles
.
Journal of Physical Chemistry A. 115(30):8571-8577.
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Perez, A
,
Sponer J
,
Jurecka P
,
Hobza P
,
Luque FJ
,
Orozco M
. 2005.
Are the hydrogen bonds of RNA (AU) stronger than those of DNA (AT)? A quantum mechanics study
Chemistry (Weinheim an der Bergstrasse, Germany). 11(17):5062-5066.
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Kolar, M
,
Fanfrlik J
,
Lepsik M
,
Forti F
,
Luque FJ
,
Hobza P
. 2013.
Assessing the accuracy and performance of implicit solvent models for drug molecules: Conformational ensemble approaches
.
Journal of Physical Chemistry B. 117:5950-5962.
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Juárez-Jiménez, J
,
Barril X
,
Orozco M
,
Pouplana R
,
Luque JF
. 2015.
Assessing the Suitability of the Multilevel Strategy for the Conformational Analysis of Small Ligands
.
The Journal of Physical Chemistry B. 119:1164-1172.
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