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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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Comparative Study of Single-stranded Oligonucleotides Secondary Structure Prediction Tools

BMC bioinformatics, 2023-11, Vol.24 (1), p.1-422, Article 422

2023

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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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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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Lyme borreliosis diagnosis: state of the art of improvements and innovations

BMC microbiology, 2023-08, Vol.23 (1), p.204-204, Article 204

2023

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The functionality of a therapeutic antibody candidate restored by a single mutation from proline to threonine in the variable region

Human vaccines & immunotherapeutics, 2023-12, Vol.19 (3), p.2279867-2279867

2023

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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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Genetic background and immunological status influence B cell repertoire diversity in mice

Scientific reports, 2019-10, Vol.9 (1), p.14261-7, Article 14261

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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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.192-192

2019

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Thermal Adaptation of Enzymes: Impacts of Conformational Shifts on Catalytic Activation Energy and Optimum Temperature

Chemistry : a European journal, 2020-08, Vol.26 (44), p.10045-10056

2020

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Differences in thermal structural changes and melting between mesophilic and thermophilic dihydrofolate reductase enzymes

Physical chemistry chemical physics : PCCP, 2020-09, Vol.22 (33), p.18361-18373

2020

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An Updated Test of AMBER Force Fields and Implicit Solvent Models in Predicting the Secondary Structure of Helical, [beta]-Hairpin, and Intrinsically Disordered Peptides

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

2016

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Origin of Helical Screw Sense Selectivity Induced by Chiral Constrained Cα-Tetrasubstituted α‑Amino Acids in Aib-based Peptides

The journal of physical chemistry. B, 2015-11, Vol.119 (44), p.14003-14013

2015

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Cover Feature: Thermal Adaptation of Enzymes: Impacts of Conformational Shifts on Catalytic Activation Energy and Optimum Temperature (Chem. Eur. J. 44/2020)

Chemistry : a European journal, 2020-08, Vol.26 (44), p.9657-9657

2020

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Mechanism of Stabilization of Helix Secondary Structure by Constrained Cα-Tetrasubstituted α‑Amino Acids

The journal of physical chemistry. B, 2015-01, Vol.119 (4), p.1350-1361

2015

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AptaMat: a matrix-based algorithm to compare single-stranded oligonucleotides secondary structures

Bioinformatics (Oxford, England), 2023-01, Vol.39 (1)

2023

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

Angewandte Chemie, 2016-08, Vol.128 (36), p.10913-10917

2016

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Molecularly Imprinted Polymer Nanogels for Protein Recognition: Direct Proof of Specific Binding Sites by Solution STD and WaterLOGSY NMR Spectroscopies

Angewandte Chemie (International ed.), 2021-09, Vol.60 (38), p.20849-20857

International ed. in English, 2021

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Synthetic Peptide Antibodies as TNF‐α Inhibitors: Molecularly Imprinted Polymer Nanogels Neutralize the Inflammatory Activity of TNF‐α in THP‐1 Derived Macrophages

Angewandte Chemie International Edition, 2023-08, Vol.62 (34), p.e202306274-n/a

International ed. in English, 2023

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2‑Amino-3-(phenylsulfanyl)norbornane-2-carboxylate: An Appealing Scaffold for the Design of Rac1–Tiam1 Protein–Protein Interaction Inhibitors

Journal of medicinal chemistry, 2014-04, Vol.57 (7), p.2953-2962

2014

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Molecularly imprinted polymer nanogels targeting the HAV motif in cadherins inhibit cell-cell adhesion and migration

Journal of materials chemistry. B, Materials for biology and medicine, 2022-09, Vol.1 (35), p.6688-6697

2022

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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

Comparative Study of Single-stranded Oligonucleotides Secondary Structure Prediction Tools

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

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

Lyme borreliosis diagnosis: state of the art of improvements and innovations

The functionality of a therapeutic antibody candidate restored by a single mutation from proline to threonine in the variable region

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

Genetic background and immunological status influence B cell repertoire diversity in mice

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

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

Thermal Adaptation of Enzymes: Impacts of Conformational Shifts on Catalytic Activation Energy and Optimum Temperature

Differences in thermal structural changes and melting between mesophilic and thermophilic dihydrofolate reductase enzymes

An Updated Test of AMBER Force Fields and Implicit Solvent Models in Predicting the Secondary Structure of Helical, [beta]-Hairpin, and Intrinsically Disordered Peptides

Origin of Helical Screw Sense Selectivity Induced by Chiral Constrained Cα-Tetrasubstituted α‑Amino Acids in Aib-based Peptides

Cover Feature: Thermal Adaptation of Enzymes: Impacts of Conformational Shifts on Catalytic Activation Energy and Optimum Temperature (Chem. Eur. J. 44/2020)

Mechanism of Stabilization of Helix Secondary Structure by Constrained Cα-Tetrasubstituted α‑Amino Acids

AptaMat: a matrix-based algorithm to compare single-stranded oligonucleotides secondary structures

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

Molecularly Imprinted Polymer Nanogels for Protein Recognition: Direct Proof of Specific Binding Sites by Solution STD and WaterLOGSY NMR Spectroscopies

Synthetic Peptide Antibodies as TNF‐α Inhibitors: Molecularly Imprinted Polymer Nanogels Neutralize the Inflammatory Activity of TNF‐α in THP‐1 Derived Macrophages

2‑Amino-3-(phenylsulfanyl)norbornane-2-carboxylate: An Appealing Scaffold for the Design of Rac1–Tiam1 Protein–Protein Interaction Inhibitors

Molecularly imprinted polymer nanogels targeting the HAV motif in cadherins inhibit cell-cell adhesion and migration

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