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All-Atom Simulations Decrypt the Molecular Terms of RNA Catalysis in the Exon-Ligation Step of the Spliceosome

ACS catalysis, 2020-05, Vol.10 (9), p.5328-5334

2020

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Molecular Basis of SARS-CoV‑2 Nsp1-Induced Immune Translational Shutdown as Revealed by All-Atom Simulations

The journal of physical chemistry letters, 2021-12, Vol.12 (48), p.11745-11750

2021

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Allosteric Cross-Talk among Spike’s Receptor-Binding Domain Mutations of the SARS-CoV‑2 South African Variant Triggers an Effective Hijacking of Human Cell Receptor

The journal of physical chemistry letters, 2021-07, Vol.12 (25), p.5987-5993

2021

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Exploiting Cryo-EM Structural Information and All-Atom Simulations To Decrypt the Molecular Mechanism of Splicing Modulators

Journal of chemical information and modeling, 2020-05, Vol.60 (5), p.2510-2521

2020

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Atomic-Level Mechanism of Pre-mRNA Splicing in Health and Disease

Accounts of chemical research, 2021-01, Vol.54 (1), p.144-154

2021

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Decrypting the Information Exchange Pathways across the Spliceosome Machinery

Journal of the American Chemical Society, 2020-05, Vol.142 (18), p.8403-8411

2020

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All-Atom Simulations Reveal a Key Interaction Network in the HLA-E/NKG2A/CD94 Immune Complex Fine-Tuned by the Nonameric Peptide

Journal of chemical information and modeling, 2021-07, Vol.61 (7), p.3593-3603

2021

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All-Atom Simulations Reveal the Intricacies of Signal Transduction upon Binding of the HLA‑E Ligand to the Transmembrane Inhibitory CD94/NKG2A Receptor

Journal of chemical information and modeling, 2023-06, Vol.63 (11), p.3486-3499

2023

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An Expanded Two-Zn2+-Ion Motif Orchestrates Pre-mRNA Maturation in the 3′-End Processing Endonuclease Machinery

ACS catalysis, 2021-04, Vol.11 (7), p.4319-4326

2021

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Peptide Inhibitors of Bacterial Protein Synthesis with Broad Spectrum and SbmA-Independent Bactericidal Activity against Clinical Pathogens

Journal of medicinal chemistry, 2020-09, Vol.63 (17), p.9590-9602

2020

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A Water-Assisted Catalytic Mechanism in Glycoside Hydrolases Demonstrated on the Staphylococcus aureus Autolysin E

ACS catalysis, 2018-05, Vol.8 (5), p.4334-4345

2018

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Development of N‑(Functionalized benzoyl)-homocycloleucyl-glycinonitriles as Potent Cathepsin K Inhibitors

Journal of medicinal chemistry, 2015-09, Vol.58 (17), p.6928-6937

2015

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Domain sliding of two Staphylococcus aureus N-acetylglucosaminidases enables their substrate-binding prior to its catalysis

Communications biology, 2020-04, Vol.3 (1), p.178, Article 178

2020

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Senescent cells as promising targets to tackle age-related diseases

Ageing research reviews, 2021-03, Vol.66, p.101251-101251, Article 101251

2021

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Investigating the Molecular Mechanism of H3B-8800: A Splicing Modulator Inducing Preferential Lethality in Spliceosome-Mutant Cancers

International journal of molecular sciences, 2021-10, Vol.22 (20), p.11222

2021

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Nonameric Peptide Orchestrates Signal Transduction in the Activating HLA-E/NKG2C/CD94 Immune Complex as Revealed by All-Atom Simulations

International journal of molecular sciences, 2021-06, Vol.22 (13), p.6670

2021

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What a Difference an Amino Acid Makes: An All-Atom Simulation Study of Nonameric Peptides in Inhibitory HLA-E/NKG2A/CD94 Immune Complexes

Frontiers in pharmacology, 2022-08, Vol.13, p.925427-925427

2022

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An Expanded Two-Zn 2+ -Ion Motif Orchestrates Pre-mRNA Maturation in the 3′-End Processing Endonuclease Machinery

ACS catalysis, 2021-04, Vol.11 (7), p.4319-4326

2021

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Monovalent metal ion binding promotes the first transesterification reaction in the spliceosome

Nature communications, 2023-12, Vol.14 (1), p.8482-8482, Article 8482

2023

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Establishing the catalytic and regulatory mechanism of RNA‐based machineries

Wiley interdisciplinary reviews. Computational molecular science, 2023-05, Vol.13 (3), p.e1643-n/a

2023

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Third Metal Ion Dictates the Catalytic Activity of the Two‐Metal‐Ion Pre‐Ribosomal RNA‐Processing Machinery

Angewandte Chemie International Edition, 2024-07, p.e202405819

2024

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Machine learning heralding a new development phase in molecular dynamics simulations

The Artificial intelligence review, 2024-03, Vol.57 (4), p.102, Article 102

2024

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Molecular basis for functional diversity among microbial Nep1-like proteins

PLoS pathogens, 2019-09, Vol.15 (9), p.e1007951

2019

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Computing Metal‐Binding Proteins for Therapeutic Benefit

ChemMedChem, 2021-07, Vol.16 (13), p.2034-2049

2021

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Nep1-like proteins as a target for plant pathogen control

PLoS pathogens, 2021-04, Vol.17 (4), p.e1009477-e1009477

2021

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All-Atom Simulations Decrypt the Molecular Terms of RNA Catalysis in the Exon-Ligation Step of the Spliceosome

Molecular Basis of SARS-CoV‑2 Nsp1-Induced Immune Translational Shutdown as Revealed by All-Atom Simulations

Allosteric Cross-Talk among Spike’s Receptor-Binding Domain Mutations of the SARS-CoV‑2 South African Variant Triggers an Effective Hijacking of Human Cell Receptor

Exploiting Cryo-EM Structural Information and All-Atom Simulations To Decrypt the Molecular Mechanism of Splicing Modulators

Atomic-Level Mechanism of Pre-mRNA Splicing in Health and Disease

Decrypting the Information Exchange Pathways across the Spliceosome Machinery

All-Atom Simulations Reveal a Key Interaction Network in the HLA-E/NKG2A/CD94 Immune Complex Fine-Tuned by the Nonameric Peptide

All-Atom Simulations Reveal the Intricacies of Signal Transduction upon Binding of the HLA‑E Ligand to the Transmembrane Inhibitory CD94/NKG2A Receptor

An Expanded Two-Zn2+-Ion Motif Orchestrates Pre-mRNA Maturation in the 3′-End Processing Endonuclease Machinery

Peptide Inhibitors of Bacterial Protein Synthesis with Broad Spectrum and SbmA-Independent Bactericidal Activity against Clinical Pathogens

A Water-Assisted Catalytic Mechanism in Glycoside Hydrolases Demonstrated on the Staphylococcus aureus Autolysin E

Development of N‑(Functionalized benzoyl)-homocycloleucyl-glycinonitriles as Potent Cathepsin K Inhibitors

Domain sliding of two Staphylococcus aureus N-acetylglucosaminidases enables their substrate-binding prior to its catalysis

Senescent cells as promising targets to tackle age-related diseases

Investigating the Molecular Mechanism of H3B-8800: A Splicing Modulator Inducing Preferential Lethality in Spliceosome-Mutant Cancers

Nonameric Peptide Orchestrates Signal Transduction in the Activating HLA-E/NKG2C/CD94 Immune Complex as Revealed by All-Atom Simulations

What a Difference an Amino Acid Makes: An All-Atom Simulation Study of Nonameric Peptides in Inhibitory HLA-E/NKG2A/CD94 Immune Complexes

An Expanded Two-Zn 2+ -Ion Motif Orchestrates Pre-mRNA Maturation in the 3′-End Processing Endonuclease Machinery

Monovalent metal ion binding promotes the first transesterification reaction in the spliceosome

Establishing the catalytic and regulatory mechanism of RNA‐based machineries

Third Metal Ion Dictates the Catalytic Activity of the Two‐Metal‐Ion Pre‐Ribosomal RNA‐Processing Machinery

Machine learning heralding a new development phase in molecular dynamics simulations

Molecular basis for functional diversity among microbial Nep1-like proteins

Computing Metal‐Binding Proteins for Therapeutic Benefit

Nep1-like proteins as a target for plant pathogen control

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