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1.
Extension of an Atom-Atom Dispersion Function to Halogen Bonds and Its Use for Rational Design of Drugs and Biocatalysts.
J Phys Chem A
; 125(8): 1787-1799, 2021 Mar 04.
Artículo
en Inglés
| MEDLINE | ID: mdl-33620223
2.
Theoretical Model of EphA2-Ephrin A1 Inhibition.
Molecules
; 23(7)2018 Jul 11.
Artículo
en Inglés
| MEDLINE | ID: mdl-29997324
3.
Application of a simple quantum chemical approach to ligand fragment scoring for Trypanosoma brucei pteridine reductase 1 inhibition.
J Comput Aided Mol Des
; 31(8): 715-728, 2017 Aug.
Artículo
en Inglés
| MEDLINE | ID: mdl-28688090
4.
Low cost prediction of relative stabilities of hydrogen bonded complexes from atomic multipole moments for overly short intermolecular distances.
J Comput Chem
; 34(21): 1797-9, 2013 Aug 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-23696072
5.
Interaction between DNA, Albumin and Apo-Transferrin and Iridium(III) Complexes with Phosphines Derived from Fluoroquinolones as a Potent Anticancer Drug.
Pharmaceuticals (Basel)
; 14(7)2021 Jul 16.
Artículo
en Inglés
| MEDLINE | ID: mdl-34358111
6.
Synthesis, structural characterization, docking simulation and in vitro antiproliferative activity of the new gold(III) complex with 2-pyridineethanol.
J Inorg Biochem
; 215: 111311, 2021 02.
Artículo
en Inglés
| MEDLINE | ID: mdl-33246642
7.
Revisiting the halogen bonding between phosphodiesterase type 5 and its inhibitors.
J Mol Model
; 25(2): 29, 2019 Jan 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-30613843
8.
Physical nature of intermolecular interactions within cAMP-dependent protein kinase active site: differential transition state stabilization in phosphoryl transfer reaction.
J Phys Chem B
; 112(37): 11819-26, 2008 Sep 18.
Artículo
en Inglés
| MEDLINE | ID: mdl-18720966
9.
Gas-phase mechanisms of degradation of hazardous organophosphorus compounds: do they follow a common pattern of alkaline hydrolysis reaction as in phosphotriesterase?
J Phys Chem B
; 112(32): 9982-91, 2008 Aug 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-18630959
10.
Exploiting the S4-S5 Specificity of Human Neutrophil Proteinase 3 to Improve the Potency of Peptidyl Di(chlorophenyl)-phosphonate Ester Inhibitors: A Kinetic and Molecular Modeling Analysis.
J Med Chem
; 61(5): 1858-1870, 2018 03 08.
Artículo
en Inglés
| MEDLINE | ID: mdl-29442501
11.
Theoretical models of inhibitory activity for inhibitors of protein-protein interactions: targeting menin-mixed lineage leukemia with small molecules.
Medchemcomm
; 8(12): 2216-2227, 2017 Dec 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-29456828
12.
Rational Design of Orthogonal Multipolar Interactions with Fluorine in Protein-Ligand Complexes.
J Med Chem
; 58(18): 7465-74, 2015 Sep 24.
Artículo
en Inglés
| MEDLINE | ID: mdl-26288158
13.
Alkaline hydrolysis of organophosphorus pesticides: the dependence of the reaction mechanism on the incoming group conformation.
J Phys Chem B
; 118(26): 7277-89, 2014 Jul 03.
Artículo
en Inglés
| MEDLINE | ID: mdl-24912103
14.
Physical Nature of Fatty Acid Amide Hydrolase Interactions with Its Inhibitors: Testing a Simple Nonempirical Scoring Model.
J Phys Chem B
; 118(51): 14727-36, 2014 Dec 26.
Artículo
en Inglés
| MEDLINE | ID: mdl-25420234
15.
Nonempirical energetic analysis of reactivity and covalent inhibition of fatty acid amide hydrolase.
J Phys Chem B
; 117(22): 6656-66, 2013 Jun 06.
Artículo
en Inglés
| MEDLINE | ID: mdl-23654226
16.
Understanding the role of carbamate reactivity in fatty acid amide hydrolase inhibition by QM/MM mechanistic modelling.
Chem Commun (Camb)
; 47(9): 2517-9, 2011 Mar 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-21240393
17.
Non-empirical study of the phosphorylation reaction catalyzed by 4-methyl-5-beta-hydroxyethylthiazole kinase: relevance of the theory of intermolecular interactions.
J Mol Model
; 13(6-7): 839-49, 2007 Jul.
Artículo
en Inglés
| MEDLINE | ID: mdl-17384969
18.
The molecular basis of urokinase inhibition: from the nonempirical analysis of intermolecular interactions to the prediction of binding affinity.
J Mol Model
; 13(6-7): 677-83, 2007 Jul.
Artículo
en Inglés
| MEDLINE | ID: mdl-17587094
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