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Advances in the Treatment of Explicit Water Molecules in Docking and Binding Free Energy Calculations

Current medicinal chemistry, 2019-01, Vol.26 (42), p.7598

2019

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An Efficient Implementation of the Nwat-MMGBSA Method to Rescore Docking Results in Medium-Throughput Virtual Screenings

Frontiers in chemistry, 2018-03, Vol.6, p.43-43

2018

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Biocatalytic Dynamic Kinetic Resolution for the Synthesis of Atropisomeric Biaryl N-Oxide Lewis Base Catalysts

Angewandte Chemie (International ed.), 2016-08, Vol.55 (36), p.10755-10759

International ed. in English, 2016

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A New Type of Acidic OH-Groups in the LTL Zeolite

Crystals (Basel), 2024-08, Vol.14 (8), p.745

2024

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In Silico Drug Repurposing for SARS-CoV‑2 Main Proteinase and Spike Proteins

Journal of proteome research, 2020-11, Vol.19 (11), p.4637-4648

2020

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Structural and Acidic Properties of Ion-Exchanged Mazzite

Petroleum chemistry, 2024, Vol.64 (2), p.235-244

2024

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Virtual Screening Approach for the Identification of New Rac1 Inhibitors

Journal of medicinal chemistry, 2009-07, Vol.52 (14), p.4087-4090

2009

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Editorial: Folded Synthetic Peptides for Biomedical Applications

Frontiers in chemistry, 2019-06, Vol.7, p.448-448

2019

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Preparation of an efficient and selective voltammetric sensor based on screen printed carbon ink electrode modified with TiO2 nanoparticles for Azithromycin quantification

Results in Chemistry, 2023-12, Vol.6, p.101123, Article 101123

2023

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Novel Polymyxin-Inspired Peptidomimetics Targeting the SARS-CoV-2 Spike:hACE2 Interface

International journal of molecular sciences, 2023-05, Vol.24 (10), p.8765

2023

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Evaluation of Chemical Diversity of Biotinylated Chiral 1,3-Diamines as a Catalytic Moiety in Artificial Imine Reductase

ChemCatChem, 2016-05, Vol.8 (9), p.1665-1670

2016

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Editorial: Spotlight on Europe - chemical sciences 2023

Frontiers in chemistry, 2024-07, Vol.12, p.1446943

2024

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Binding of the repressor complex REST‐mSIN3b by small molecules restores neuronal gene transcription in Huntington's disease models

Journal of neurochemistry, 2013-10, Vol.127 (1), p.22-35

2013

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Improved Computation of Protein–Protein Relative Binding Energies with the Nwat-MMGBSA Method

Journal of chemical information and modeling, 2016-09, Vol.56 (9), p.1692-1704

2016

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A tendril perversion in a helical oligomer: trapping and characterizing a mobile screw-sense reversal

Chemical science (Cambridge), 2017-04, Vol.8 (4), p.3007-3018

2017

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Highly efficient morpholine-based organocatalysts for the 1,4-addition reaction between aldehydes and nitroolefins: an unexploited class of catalysts

Frontiers in chemistry, 2023-08, Vol.11, p.1233097-1233097

2023

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Low hazard small-scale synthesis and chemical analysis of high purity nitroglycerine (NG)

RSC advances, 2015-01, Vol.5 (16), p.87228-87232

2015

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Non-Conventional Peptide Self-Assembly into a Conductive Supramolecular Rope

Nanomaterials (Basel, Switzerland), 2023-01, Vol.13 (2), p.333

2023

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Rescoring Virtual Screening Results with the MM-PBSA Methods: Beware of Internal Dielectric Constants

Journal of chemical information and modeling, 2019-06, Vol.59 (6), p.2714-2728

2019

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Explicit Ligand Hydration Shells Improve the Correlation between MM-PB/GBSA Binding Energies and Experimental Activities

Journal of chemical theory and computation, 2013-06, Vol.9 (6), p.2706-2717

2013

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An Updated Test of AMBER Force Fields and Implicit Solvent Models in Predicting the Secondary Structure of Helical, β‑Hairpin, and Intrinsically Disordered Peptides

Journal of chemical theory and computation, 2016-02, Vol.12 (2), p.714-727

2016

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Turning REST/NRSF dysfunction in Huntington's disease into a pharmaceutical target

Current pharmaceutical design, 2009-12, Vol.15 (34), p.3958

2009

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Metal Fluorocarbon Pyrolants, XVI : Theoretical and Experimental Investigation of Poly[bis(2,2,2-trifluoroethoxy)phosphazene] (PTFEP) as Oxidizer in Magnesium Based Pyrolants

Propellants, explosives, pyrotechnics, 2014-10, Vol.39 (5), p.761-767

2014

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SAR and QSAR study on 2-aminothiazole derivatives, modulators of transcriptional repression in Huntington’s disease

Bioorganic & medicinal chemistry, 2008-05, Vol.16 (10), p.5695-5703

2008

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Fluoro-Aryl Substituted α,β2,3-Peptides in the Development of Foldameric Antiparallel β-Sheets: A Conformational Study

Frontiers in chemistry, 2019-04, Vol.7 (11), p.192-4648

2019

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Advances in the Treatment of Explicit Water Molecules in Docking and Binding Free Energy Calculations

An Efficient Implementation of the Nwat-MMGBSA Method to Rescore Docking Results in Medium-Throughput Virtual Screenings

Biocatalytic Dynamic Kinetic Resolution for the Synthesis of Atropisomeric Biaryl N-Oxide Lewis Base Catalysts

A New Type of Acidic OH-Groups in the LTL Zeolite

In Silico Drug Repurposing for SARS-CoV‑2 Main Proteinase and Spike Proteins

Structural and Acidic Properties of Ion-Exchanged Mazzite

Virtual Screening Approach for the Identification of New Rac1 Inhibitors

Editorial: Folded Synthetic Peptides for Biomedical Applications

Preparation of an efficient and selective voltammetric sensor based on screen printed carbon ink electrode modified with TiO2 nanoparticles for Azithromycin quantification

Novel Polymyxin-Inspired Peptidomimetics Targeting the SARS-CoV-2 Spike:hACE2 Interface

Evaluation of Chemical Diversity of Biotinylated Chiral 1,3-Diamines as a Catalytic Moiety in Artificial Imine Reductase

Editorial: Spotlight on Europe - chemical sciences 2023

Binding of the repressor complex REST‐mSIN3b by small molecules restores neuronal gene transcription in Huntington's disease models

Improved Computation of Protein–Protein Relative Binding Energies with the Nwat-MMGBSA Method

A tendril perversion in a helical oligomer: trapping and characterizing a mobile screw-sense reversal

Highly efficient morpholine-based organocatalysts for the 1,4-addition reaction between aldehydes and nitroolefins: an unexploited class of catalysts

Low hazard small-scale synthesis and chemical analysis of high purity nitroglycerine (NG)

Non-Conventional Peptide Self-Assembly into a Conductive Supramolecular Rope

Rescoring Virtual Screening Results with the MM-PBSA Methods: Beware of Internal Dielectric Constants

Explicit Ligand Hydration Shells Improve the Correlation between MM-PB/GBSA Binding Energies and Experimental Activities

An Updated Test of AMBER Force Fields and Implicit Solvent Models in Predicting the Secondary Structure of Helical, β‑Hairpin, and Intrinsically Disordered Peptides

Turning REST/NRSF dysfunction in Huntington's disease into a pharmaceutical target

Metal Fluorocarbon Pyrolants, XVI : Theoretical and Experimental Investigation of Poly[bis(2,2,2-trifluoroethoxy)phosphazene] (PTFEP) as Oxidizer in Magnesium Based Pyrolants

SAR and QSAR study on 2-aminothiazole derivatives, modulators of transcriptional repression in Huntington’s disease

Fluoro-Aryl Substituted α,β2,3-Peptides in the Development of Foldameric Antiparallel β-Sheets: A Conformational Study

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