Energetics of a protein disorder-order transition in small molecule recognition Publications 2022 Energetics of a protein disorder-order transition in small molecule recognition
Molecular Basis for Non-Covalent, Non-Competitive FAAH Inhibition Publications 2022 Molecular Basis for Non-Covalent, Non-Competitive FAAH Inhibition
Inhibition of β-Amyloid Aggregation in Alzheimer’s Disease: The Key Role of (Pro)electrophilic Warheads Publications 2022 Inhibition of β-Amyloid Aggregation in Alzheimer’s Disease: The Key Role of (Pro)electrophilic Warheads
Three to Tango: Inhibitory Effect of Quercetin and Apigenin on Acetylcholinesterase, Amyloid-β Aggregation and Acetylcholinesterase-Amyloid Interaction Publications 2022 Three to Tango: Inhibitory Effect of Quercetin and Apigenin on Acetylcholinesterase, Amyloid-β Aggregation and Acetylcholinesterase-Amyloid Interaction
Revealing 2-dimethylhydrazino-2-alkyl alkynyl sphingosine derivatives as sphingosine kinase 2 inhibitors: Some hints on the structural basis for selective inhibition Publications 2022 Revealing 2-dimethylhydrazino-2-alkyl alkynyl sphingosine derivatives as sphingosine kinase 2 inhibitors: Some hints on the structural basis for selective inhibition
Computational Design of Inhibitors Targeting the Catalytic β Subunit of Escherichia coli FOF1-ATP Synthase Publications 2022 Computational Design of Inhibitors Targeting the Catalytic β Subunit of Escherichia coli FOF1-ATP Synthase
Development of an Automatic Pipeline for Participation in the CELPP Challenge Publications 2022 Development of an Automatic Pipeline for Participation in the CELPP Challenge
Extracting Atomic Contributions to Binding Free Energy Using Molecular Dynamics Simulations with Mixed Solvents (MDmix) Publications 2022 Extracting Atomic Contributions to Binding Free Energy Using Molecular Dynamics Simulations with Mixed Solvents (MDmix)
Cosolvent Sites-Based Discovery of Mycobacterium Tuberculosis Protein Kinase G Inhibitors Publications 2022 Cosolvent Sites-Based Discovery of Mycobacterium Tuberculosis Protein Kinase G Inhibitors
Naphthenic acids aggregation: The role of salinity Publications 2022 Naphthenic acids aggregation: The role of salinity
