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Bactericidal Disruption of Magnesium Metallostasis in Mycobacterium tuberculosis Is Counteracted by Mutations in the Metal Ion Transporter CorA

mBio, 2019-07, Vol.10 (4)

2019

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User-Friendly Quantum Mechanics: Applications for Drug Discovery

Methods in molecular biology (Clifton, N.J.), 2020-01, Vol.2114, p.231

2020

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Combined Use of Oligopeptides, Fragment Libraries, and Natural Compounds: A Comprehensive Approach To Sample the Druggability of Vascular Endothelial Growth Factor

ChemMedChem, 2016-04, Vol.11 (8), p.928-939

2016

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Challenges of docking in large, flexible and promiscuous binding sites

Bioorganic & medicinal chemistry, 2016-10, Vol.24 (20), p.4961-4969

2016

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Challenges of docking in large, flexible and promiscuous binding sites

Bioorganic & medicinal chemistry, 2016-08

2016

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Challenges of docking in large, flexible and promiscuous binding sites

Bioorganic & medicinal chemistry, 2016-08

2016

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Pushing the Limits of Computational Structure-Based Drug Design with a Cryo-EM Structure: The Ca2+ Channel a2d-1 Subunit as a Test Case

Journal of chemical information and modeling, 2018-08, Vol.58 (8), p.1707

2018

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Pushing the Limits of Computational Structure-Based Drug Design with a Cryo-EM Structure: The Ca2+ Channel α2δ‑1 Subunit as a Test Case

Journal of chemical information and modeling, 2018-08, Vol.58 (8), p.1707-1715

2018

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Pushing the Limits of Computational Structure-Based Drug Design with a Cryo-EM Structure: The Ca 2+ Channel α2δ-1 Subunit as a Test Case

Journal of chemical information and modeling, 2018-08, Vol.58 (8), p.1707-1715

2018

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Molecular mechanics (MM3(π)) conformational analysis of molecules containing conjugated π-electron fragments: Leucomycin-V

Chirality (New York, N.Y.), 2008-03, Vol.20 (3-4), p.400-410

2008

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Unveiling Prolyl Oligopeptidase Ligand Migration by Comprehensive Computational Techniques

Biophysical journal, 2015-01, Vol.108 (1), p.116-125

2015

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Fine tuning for success in structure-based virtual screening

Journal of computer-aided molecular design, 2021-12, Vol.35 (12), p.1195-1206

2021

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Combating virulence of Gram-negative bacilli by OmpA inhibition

Scientific reports, 2017-10, Vol.7 (1), p.14683-11, Article 14683

2017

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Inhibition of Human Enhancer of Zeste Homolog 2 with Tambjamine Analogs

Journal of chemical information and modeling, 2017-08, Vol.57 (8), p.2089-2098

2017

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Active-Site-Directed Inhibitors of Prolyl Oligopeptidase Abolish Its Conformational Dynamics

Chembiochem : a European journal of chemical biology, 2016-05, Vol.17 (10), p.913-917

2016

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Active site-directed inhibitors of prolyl oligopeptidase abolishes its conformational dynamics

Chembiochem : a European journal of chemical biology, 2016

2016

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Molecular mechanics (CONFLEX/MM3) search/minimization study of the conformations of ornoside and escuside

Journal of molecular structure, 2005-06, Vol.748 (1), p.9-16

2005

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Computational (MM, MD and MDMM) study of bidentate complexes of ( R, R)- and meso-α,α′-bis(trifluoromethyl)-9,10-anthracenedimethanol with cis-1-amino-2-indanol

Journal of molecular structure, 2007-02, Vol.828 (1), p.59-67

2007

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The bidentate complexes of ( R, R)- and meso-α,α′-bis(trifluoromethyl)-9,10-anthracenedimethanol with cis-1-amino-2-indanol

Tetrahedron: asymmetry, 2005-09, Vol.16 (18), p.2993-2997

2005

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Bactericidal Disruption of Magnesium Metallostasis in Mycobacterium tuberculosis Is Counteracted by Mutations in the Metal Ion Transporter CorA

User-Friendly Quantum Mechanics: Applications for Drug Discovery

Combined Use of Oligopeptides, Fragment Libraries, and Natural Compounds: A Comprehensive Approach To Sample the Druggability of Vascular Endothelial Growth Factor

Challenges of docking in large, flexible and promiscuous binding sites

Challenges of docking in large, flexible and promiscuous binding sites

Challenges of docking in large, flexible and promiscuous binding sites

Pushing the Limits of Computational Structure-Based Drug Design with a Cryo-EM Structure: The Ca2+ Channel a2d-1 Subunit as a Test Case

Pushing the Limits of Computational Structure-Based Drug Design with a Cryo-EM Structure: The Ca2+ Channel α2δ‑1 Subunit as a Test Case

Pushing the Limits of Computational Structure-Based Drug Design with a Cryo-EM Structure: The Ca 2+ Channel α2δ-1 Subunit as a Test Case

Molecular mechanics (MM3(π)) conformational analysis of molecules containing conjugated π-electron fragments: Leucomycin-V

Unveiling Prolyl Oligopeptidase Ligand Migration by Comprehensive Computational Techniques

Fine tuning for success in structure-based virtual screening

Combating virulence of Gram-negative bacilli by OmpA inhibition

Inhibition of Human Enhancer of Zeste Homolog 2 with Tambjamine Analogs

Active-Site-Directed Inhibitors of Prolyl Oligopeptidase Abolish Its Conformational Dynamics

Combating virulence of Gramnegative bacilli by OmpA inhibition

Combating virulence of Gramnegative bacilli by OmpA inhibition

Combating virulence of Gramnegative bacilli by OmpA inhibition

Active site-directed inhibitors of prolyl oligopeptidase abolishes its conformational dynamics

Molecular mechanics (CONFLEX/MM3) search/minimization study of the conformations of ornoside and escuside

Combating virulence of Gram-negative bacilli by OmpA inhibition

Computational (MM, MD and MDMM) study of bidentate complexes of ( R, R)- and meso-α,α′-bis(trifluoromethyl)-9,10-anthracenedimethanol with cis-1-amino-2-indanol

The bidentate complexes of ( R, R)- and meso-α,α′-bis(trifluoromethyl)-9,10-anthracenedimethanol with cis-1-amino-2-indanol

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