H. Baldoni

发表

Structural and functional insights into the anti-BACE1 Fab fragment that recognizes the BACE1 exosite

Lucas Gutierrez, S. Andujar, R. Enriz, 2014, Journal of biomolecular structure & dynamics.

Fast and accurate computation of the 13C chemical shifts for an alanine‐rich peptide

H. Scheraga, D. Ripoll, J. Vila, 2004, Proteins.

Conformational potential energy curves of acetophenone and α-substituted acetophenones

R. Enriz, H. Baldoni, I. Csizmadia, 1999 .

Evaluating the conformational space of the active site of D2 dopamine receptor. Scope and limitations of the standard docking methods

Rodrigo D. Tosso, R. Enriz, H. Baldoni, 2022, J. Comput. Chem..

An 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.

R. Enriz, H. Baldoni, J. A. Bombasaro, 2005, The journal of physical chemistry. A.

Structure-antifeedant activity relationship of clerodane diterpenoids. Comparative study with withanolides and azadirachtin.

J. Luco, R. Enriz, H. Baldoni, 2000, Journal of agricultural and food chemistry.

Structure-Activity Relationship of Clerodane Diterpenoids Acting as Antifeedant Agents

R. Enriz, H. Baldoni, E. Jáuregui, 1994 .

Structural Analysis of Xanthan GUM-FE (III) Capsules

H. Baldoni, E. Vega, M. Masuelli, 2020 .

Epitopes mapped onto SARS-CoV-2 receptor-binding motif by five distinct human neutralising antibodies

Rodrigo D. Tosso, R. Enriz, H. Baldoni, 2022, Molecular Simulation.

Synthesis, Crystal Structure and Physicochemical Characterization of Two Ni(II)-Famotidine Metal Complexes

J. Ellena, H. Baldoni, G. Narda, 2020, Journal of Chemical Crystallography.

Luminescent Lanthanide Metal Organic Frameworks as Chemosensing Platforms towards Agrochemicals and Cations

Federico Roncaroli, Germán E. Gomez, María dos Santos Afonso, 2019, Sensors.

Looking for the interactions between omeprazole and amoxicillin in a disordered phase. An experimental and theoretical study.

Javier Ellena, J. Ellena, H. Baldoni, 2016, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Unblocked statistical-coil tetrapeptides in aqueous solution: Quantum-chemical computation of the carbon-13 NMR chemical shifts

H. Scheraga, D. Ripoll, J. Vila, 2003, Journal of biomolecular NMR.

New antitumoral acetogenin 'Guanacone type' derivatives: isolation and bioactivity. Molecular dynamics simulation of diacetyl-guanacone.

R. Enriz, H. Baldoni, A. Bermejo, 2007, Bioorganic & medicinal chemistry.

Quantitative multidimensional conformational analysis of azadirachtin

R. Enriz, H. Baldoni, I. Csizmadia, 1999 .

A theoretical study on the conformations of azadirachtin

R. Enriz, H. Baldoni, I. Csizmadia, 1996 .

Exploratory molecular orbital calculations on the keto and enol forms of selected antifungals and those of side-chain substituted acetophenone model compounds

R. Enriz, H. Baldoni, I. Csizmadia, 1999 .

Theoretical study on the conformations of 3-tigloyl-azadirachtol and azadirachtin derivatives

R. Enriz, H. Baldoni, I. Csizmadia, 1997 .

An inhibitory mechanism of action of coiled‐coil peptides against type three secretion system from enteropathogenic Escherichia coli

J. M. Delfino, H. Baldoni, M. Larzábal, 2019, Journal of peptide science : an official publication of the European Peptide Society.

A substituted sulfonamide and its Co (II), Cu (II), and Zn (II) complexes as potential antifungal agents

C. Supuran, D. Vullo, H. Baldoni, 2016, Journal of enzyme inhibition and medicinal chemistry.

New small-size peptides modulators of the exosite of BACE1 obtained from a structure-based design

B. Penke, R. Enriz, H. Baldoni, 2017, Journal of biomolecular structure & dynamics.

8 Essential Dynamics on Different Biological Systems : Fis Protein , tvMyb 1 Transcriptional Factor and BACE 1 Enzyme

R. Enriz, H. Baldoni, Lucas J. Gutiérrez, 2018 .

Essential Dynamics on Different Biological Systems: Fis Protein, tvMyb1 Transcriptional Factor and BACE1 Enzyme

R. Enriz, H. Baldoni, Lucas J. Gutiérrez, 2012 .

Molecular Modeling Study of Dihydrofolate Reductase Inhibitors. Molecular Dynamics Simulations, Quantum Mechanical Calculations, and Experimental Corroboration

Fernando D. Suvire, Ricardo D. Enriz, Sebastian A. Andujar, 2013, J. Chem. Inf. Model..

Position dependence of the 13C chemical shifts of α‐helical model peptides. Fingerprint of the 20 naturally occurring amino acids

H. Scheraga, J. Vila, H. Baldoni, 2004 .

Polyproline II helix conformation in a proline-rich environment: a theoretical study.

H. Scheraga, D. Ripoll, Avijit Ghosh, 2004, Biophysical journal.

Molecular design and synthesis of novel peptides from amphibians skin acting as inhibitors of cholinesterase enzymes

S. Andujar, R. Enriz, H. Baldoni, 2017, Journal of peptide science : an official publication of the European Peptide Society.

Structure, interface stability and hot-spots identification for RBD(SARS-CoV-2):hACE2 complex formation

S. Andujar, R. Enriz, H. Baldoni, 2021, Molecular Simulation.

Rational Design of a Famotidine-Ibuprofen Coamorphous System: An Experimental and Theoretical Study.

J. Ellena, H. Baldoni, G. Narda, 2018, The journal of physical chemistry. B.

Performance of density functional models to reproduce observed 13Cα chemical shifts of proteins in solution

Harold A. Scheraga, Jorge A. Vila, Héctor A. Baldoni, 2009, J. Comput. Chem..

Predicting 13Cα chemical shifts for validation of protein structures

Harold A. Scheraga, Jorge A. Vila, Héctor A. Baldoni, 2007 .

Peptide models XXIX. cis-trans Isomerism of peptide bonds: ab initio study on small peptide model compound; the 3D-Ramachandran map of formylglycinamide

Imre G. Csizmadia, András Perczel, Ricardo D. Enriz, 2000 .

Conformational and electronic study of cis-peptides (non-proline residues) occurring in natural proteins

R. Enriz, H. Baldoni, Lucas J. Gutiérrez, 2009 .

Conformational study of ‘Cis and trans’ N-formyl-N-methyl-l-glycine-N′-amide and N-acetyl-N-methyl-l-glycine-N′-methylamide. An ab-initio and DFT study

R. Enriz, H. Baldoni, M. E. Morales, 2005 .

Unblocked statistical-coil tetrapeptides and pentapeptides in aqueous solution: A theoretical study

Harold A Scheraga, H. Scheraga, D. Ripoll, 2002, Journal of biomolecular NMR.

Structural and thermodynamic characteristics of the exosite binding pocket on the human BACE1: a molecular modeling approach.

R. Enriz, H. Baldoni, Lucas J. Gutiérrez, 2010, The journal of physical chemistry. A.

The Importance of Keto-Enol Forms of Arylpropanoids Acting as Antifungal Compounds

R. Enriz, H. Baldoni, R. Furlan, 2000 .

AB INITIO AND DFT SEARCH FOR CONFORMATIONAL TRANSITION STATES OF N-FORMYL-L-PROLINAMIDE

R. Enriz, H. Baldoni, M. Freile, 2006 .

Predicting 13 C a chemical shifts for validation of protein structures

H. Scheraga, J. Vila, H. Baldoni, 2007 .

Performance of density functional models to reproduce observed 13Cα chemical shifts of proteins in solution

H. Scheraga, J. Vila, H. Baldoni, 2009, J. Comput. Chem..

Characteristics of Ramachandran maps of L-alanine diamides as computed by various molecular mechanics, semiempirical and ab initio MO methods.: A search for primary standard of peptide conformational stability

Imre G. Csizmadia, András Perczel, Michael A. McAllister, 1998 .