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Revealing Escherichia coli type II L-asparaginase active site flexible loop in its open, ligand-free conformation

Scientific reports, 2021-09, Vol.11 (1), p.18885-18885, Article 18885

2021

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Dynamic diagnosis of familial prion diseases supports the β2-α2 loop as a universal interference target

PloS one, 2011-04, Vol.6 (4), p.e19093-e19093

2011

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Editorial: Computational drug discovery for targeting of protein-protein interfaces-Volume II

Frontiers in chemistry, 2023-03, Vol.11, p.1171597-1171597

2023

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A Hamiltonian replica exchange molecular dynamics (MD) method for the study of folding, based on the analysis of the stabilization determinants of proteins

International journal of molecular sciences, 2013-06, Vol.14 (6), p.12157-12169

2013

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Combinatorial drug design targeting multiple cancer signaling networks controlled by mitochondrial Hsp90

The Journal of clinical investigation, 2009-03, Vol.119 (3), p.454-464

2009

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Investigating the dynamic aspects of drug-protein recognition through a combination of MD and NMR analyses: implications for the development of protein-protein interaction inhibitors

PloS one, 2014-05, Vol.9 (5), p.e97153-e97153

2014

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Crystal Structure of the DFNKF Segment of Human Calcitonin Unveils Aromatic Interactions between Phenylalanines

Chemistry : a European journal, 2017-02, Vol.23 (9), p.2051-2058

2017

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Understanding ligand-based modulation of the Hsp90 molecular chaperone dynamics at atomic resolution

Proceedings of the National Academy of Sciences - PNAS, 2008-06, Vol.105 (23), p.7976-7981

2008

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Chemical Chaperones Modulate the Formation of Metabolite Assemblies

International journal of molecular sciences, 2021-08, Vol.22 (17), p.9172

2021

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Editorial: Computational Drug Discovery for Targeting of Protein-Protein Interfaces

Frontiers in chemistry, 2021-03, Vol.9, p.670569-670569

2021

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The five-to-six-coordination transition of ferric human serum heme-albumin is allosterically-modulated by ibuprofen and warfarin: a combined XAS and MD study

PloS one, 2014-08, Vol.9 (8), p.e104231-e104231

2014

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Methionine sulfoxides on prion protein Helix-3 switch on the alpha-fold destabilization required for conversion

PloS one, 2009, Vol.4 (1), p.e4296-e4296

2009

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Novel PARP-1 Inhibitor Scaffolds Disclosed by a Dynamic Structure-Based Pharmacophore Approach

PloS one, 2017-01, Vol.12 (1), p.e0170846-e0170846

2017

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Are Amyloid Fibrils RNA-Traps? A Molecular Dynamics Perspective

Frontiers in molecular biosciences, 2018-06, Vol.5, p.53-53

2018

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Antileukemic Activity of Shepherdin and Molecular Diversity of Hsp90 Inhibitors

JNCI : Journal of the National Cancer Institute, 2006-08, Vol.98 (15), p.1068-1077

2006

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Simple Model of Protein Energetics To Identify Ab Initio Folding Transitions from All-Atom MD Simulations of Proteins

Journal of chemical theory and computation, 2020-09, Vol.16 (9), p.5960-5971

2020

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Molecular dynamics simulations of proteins and peptides: from folding to drug design

Current protein & peptide science, 2008-04, Vol.9 (2), p.181

2008

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How the Ligand-Induced Reorganization of Protein Internal Energies Is Coupled to Conformational Events

Journal of chemical theory and computation, 2018-11, Vol.14 (11), p.5992-6001

2018

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The Answer Lies in the Energy: How Simple Atomistic Molecular Dynamics Simulations May Hold the Key to Epitope Prediction on the Fully Glycosylated SARS-CoV‑2 Spike Protein

The journal of physical chemistry letters, 2020-10, Vol.11 (19), p.8084-8093

2020

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Entropically-Driven Co-assembly of l-Histidine and l-Phenylalanine to Form Supramolecular Materials

ACS nano, 2023-02, Vol.17 (4), p.3506-3517

2023

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Recipes for Inducing Cold Denaturation in an Otherwise Stable Protein

Journal of the American Chemical Society, 2022-04, Vol.144 (16), p.7198-7207

2022

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A protease-resistant Escherichia coli asparaginase with outstanding stability and enhanced anti-leukaemic activity in vitro

Scientific reports, 2017-11, Vol.7 (1), p.14479-16, Article 14479

2017

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Pharmacological Enhancement of α-Glucosidase by the Allosteric Chaperone N-acetylcysteine

Molecular therapy, 2012-12, Vol.20 (12), p.2201-2211

2012

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Investigating the Mechanism of Peptide Aggregation: Insights from Mixed Monte Carlo-Molecular Dynamics Simulations

Biophysical journal, 2008-06, Vol.94 (11), p.4414-4426

2008

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Mechanisms of Metabolite Amyloid Formation: Computational Studies for Drug Design against Metabolic Disorders

ACS medicinal chemistry letters, 2019-04, Vol.10 (4), p.666-670

2019

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Revealing Escherichia coli type II L-asparaginase active site flexible loop in its open, ligand-free conformation

Dynamic diagnosis of familial prion diseases supports the β2-α2 loop as a universal interference target

Editorial: Computational drug discovery for targeting of protein-protein interfaces-Volume II

A Hamiltonian replica exchange molecular dynamics (MD) method for the study of folding, based on the analysis of the stabilization determinants of proteins

Combinatorial drug design targeting multiple cancer signaling networks controlled by mitochondrial Hsp90

Investigating the dynamic aspects of drug-protein recognition through a combination of MD and NMR analyses: implications for the development of protein-protein interaction inhibitors

Crystal Structure of the DFNKF Segment of Human Calcitonin Unveils Aromatic Interactions between Phenylalanines

Understanding ligand-based modulation of the Hsp90 molecular chaperone dynamics at atomic resolution

Chemical Chaperones Modulate the Formation of Metabolite Assemblies

Editorial: Computational Drug Discovery for Targeting of Protein-Protein Interfaces

The five-to-six-coordination transition of ferric human serum heme-albumin is allosterically-modulated by ibuprofen and warfarin: a combined XAS and MD study

Methionine sulfoxides on prion protein Helix-3 switch on the alpha-fold destabilization required for conversion

Novel PARP-1 Inhibitor Scaffolds Disclosed by a Dynamic Structure-Based Pharmacophore Approach

Are Amyloid Fibrils RNA-Traps? A Molecular Dynamics Perspective

Antileukemic Activity of Shepherdin and Molecular Diversity of Hsp90 Inhibitors

Simple Model of Protein Energetics To Identify Ab Initio Folding Transitions from All-Atom MD Simulations of Proteins

Molecular dynamics simulations of proteins and peptides: from folding to drug design

How the Ligand-Induced Reorganization of Protein Internal Energies Is Coupled to Conformational Events

The Answer Lies in the Energy: How Simple Atomistic Molecular Dynamics Simulations May Hold the Key to Epitope Prediction on the Fully Glycosylated SARS-CoV‑2 Spike Protein

Entropically-Driven Co-assembly of l-Histidine and l-Phenylalanine to Form Supramolecular Materials

Recipes for Inducing Cold Denaturation in an Otherwise Stable Protein

A protease-resistant Escherichia coli asparaginase with outstanding stability and enhanced anti-leukaemic activity in vitro

Pharmacological Enhancement of α-Glucosidase by the Allosteric Chaperone N-acetylcysteine

Investigating the Mechanism of Peptide Aggregation: Insights from Mixed Monte Carlo-Molecular Dynamics Simulations

Mechanisms of Metabolite Amyloid Formation: Computational Studies for Drug Design against Metabolic Disorders

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