about
Performance of density functional models to reproduce observed (13)C(alpha) chemical shifts of proteins in solutionPosition dependence of the 13C chemical shifts of alpha-helical model peptides. Fingerprint of the 20 naturally occurring amino acids.Molecular design and synthesis of novel peptides from amphibians skin acting as inhibitors of cholinesterase enzymes.New antitumoral acetogenin 'Guanacone type' derivatives: isolation and bioactivity. Molecular dynamics simulation of diacetyl-guanacone.Structural and thermodynamic characteristics of the exosite binding pocket on the human BACE1: a molecular modeling approach.Fast and accurate computation of the 13C chemical shifts for an alanine-rich peptide.Molecular modeling study of dihydrofolate reductase inhibitors. Molecular dynamics simulations, quantum mechanical calculations, and experimental corroboration.New small-size peptides modulators of the exosite of BACE1 obtained from a structure-based design.Unblocked statistical-coil tetrapeptides in aqueous solution: quantum-chemical computation of the carbon-13 NMR chemical shifts.Structural and functional insights into the anti-BACE1 Fab fragment that recognizes the BACE1 exosite.Looking for the interactions between omeprazole and amoxicillin in a disordered phase. An experimental and theoretical study.Predicting 13Calpha chemical shifts for validation of protein structures.Structure-antifeedant activity relationship of clerodane diterpenoids. Comparative study with withanolides and azadirachtin.A substituted sulfonamide and its Co (II), Cu (II), and Zn (II) complexes as potential antifungal agents.Luminescent Lanthanide Metal Organic Frameworks as Chemosensing Platforms towards Agrochemicals and CationsUnblocked statistical-coil tetrapeptides and pentapeptides in aqueous solution: a theoretical studyAn exhaustive conformational analysis of N-acetyl-L-cysteine-N-methylamide. Identification of the complete set of interconversion pathways on the ab initio and DFT potential energy hypersurface
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description
hulumtues
@sq
researcher
@en
wetenschapper
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հետազոտող
@hy
name
Héctor A. Baldoni
@ast
Héctor A. Baldoni
@en
Héctor A. Baldoni
@es
Héctor A. Baldoni
@nl
Héctor A. Baldoni
@sl
type
label
Héctor A. Baldoni
@ast
Héctor A. Baldoni
@en
Héctor A. Baldoni
@es
Héctor A. Baldoni
@nl
Héctor A. Baldoni
@sl
prefLabel
Héctor A. Baldoni
@ast
Héctor A. Baldoni
@en
Héctor A. Baldoni
@es
Héctor A. Baldoni
@nl
Héctor A. Baldoni
@sl
P106
P1153
6602772278
P21
P31
P496
0000-0003-2688-1697