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1.
Rational Design, Synthesis and Binding Affinity Studies of Anthraquinone Derivatives Conjugated to Gonadotropin-Releasing Hormone (GnRH) Analogues towards Selective Immunosuppression of Hormone-Dependent Cancer.
Int J Mol Sci
; 24(20)2023 Oct 16.
Artículo
en Inglés
| MEDLINE | ID: mdl-37894912
2.
Biologically relevant conformational features of linear and cyclic proteolipid protein (PLP) peptide analogues obtained by high-resolution nuclear magnetic resonance and molecular dynamics.
J Comput Aided Mol Des
; 31(9): 841-854, 2017 Sep.
Artículo
en Inglés
| MEDLINE | ID: mdl-28756481
3.
Design and Synthesis of Non-Peptide Mimetics Mapping the Immunodominant Myelin Basic Protein (MBP83-96) Epitope to Function as T-Cell Receptor Antagonists.
Int J Mol Sci
; 18(6)2017 Jun 08.
Artículo
en Inglés
| MEDLINE | ID: mdl-28594344
4.
Binding of novel fullerene inhibitors to HIV-1 protease: insight through molecular dynamics and molecular mechanics Poisson-Boltzmann surface area calculations.
J Comput Aided Mol Des
; 25(10): 959-76, 2011 Oct.
Artículo
en Inglés
| MEDLINE | ID: mdl-21969102
5.
Gonadotropin-Releasing Hormone and GnRH Receptor: Structure, Function and Drug Development.
Curr Med Chem
; 27(36): 6136-6158, 2020.
Artículo
en Inglés
| MEDLINE | ID: mdl-31309882
6.
Refinement of the gonadotropin releasing hormone receptor I homology model by applying molecular dynamics.
J Mol Graph Model
; 89: 147-155, 2019 06.
Artículo
en Inglés
| MEDLINE | ID: mdl-30889428
7.
In Silico Drug Design: Non-peptide Mimetics for the Immunotherapy of Multiple Sclerosis.
Methods Mol Biol
; 1824: 33-47, 2018.
Artículo
en Inglés
| MEDLINE | ID: mdl-30039400
8.
Molecular dynamics at the receptor level of immunodominant myelin oligodendrocyte glycoprotein 35-55 epitope implicated in multiple sclerosis.
J Mol Graph Model
; 68: 78-86, 2016 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-27388119
9.
Elucidation of the binding mechanism of renin using a wide array of computational techniques and biological assays.
J Mol Graph Model
; 62: 138-149, 2015 Nov.
Artículo
en Inglés
| MEDLINE | ID: mdl-26421414
10.
Systematic molecular dynamics, MM-PBSA, and ab initio approaches to the saquinavir resistance mechanism in HIV-1 PR due to 11 double and multiple mutations.
J Phys Chem B
; 118(32): 9538-52, 2014 Aug 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-25036111
11.
A Comparative Molecular Dynamics, MM-PBSA and Thermodynamic Integration Study of Saquinavir Complexes with Wild-Type HIV-1 PR and L10I, G48V, L63P, A71V, G73S, V82A and I84V Single Mutants.
J Chem Theory Comput
; 9(3): 1754-64, 2013 Mar 12.
Artículo
en Inglés
| MEDLINE | ID: mdl-26587633
12.
Dual inhibitors for aspartic proteases HIV-1 PR and renin: advancements in AIDS-hypertension-diabetes linkage via molecular dynamics, inhibition assays, and binding free energy calculations.
J Med Chem
; 55(12): 5784-96, 2012 Jun 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-22621689
13.
Conformational Properties and Energetic Analysis of Aliskiren in Solution and Receptor Site.
Mol Inform
; 30(11-12): 973-85, 2011 Dec.
Artículo
en Inglés
| MEDLINE | ID: mdl-27468152
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