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
Discovery and in vivo proof of concept of a highly potent dual inhibitor of soluble epoxide hydrolase and acetylcholinesterase for the treatment of Alzheimer’s disease Publications 2022 Discovery and in vivo proof of concept of a highly potent dual inhibitor of soluble epoxide hydrolase and acetylcholinesterase for the treatment of Alzheimer’s disease
A fluorogenic probe for granzyme B enables in-biopsy evaluation and screening of response to anticancer immunotherapies Publications 2022 A fluorogenic probe for granzyme B enables in-biopsy evaluation and screening of response to anticancer immunotherapies
Elucidating the activation mechanism of AMPK by direct pan-activator PF-739 Publications 2022 Elucidating the activation mechanism of AMPK by direct pan-activator PF-739
From acid activation mechanisms of proton conduction to design of inhibitors of the M2 proton channel of influenza A virus Publications 2022 From acid activation mechanisms of proton conduction to design of inhibitors of the M2 proton channel of influenza A virus
Novel indolic AMPK modulators induce vasodilatation through activation of the AMPK-eNOS-NO pathway Publications 2022 Novel indolic AMPK modulators induce vasodilatation through activation of the AMPK-eNOS-NO pathway
Revealing druggable cryptic pockets in the Nsp1 of SARS-CoV-2 and other beta-coronaviruses by simulations and crystallography Publications 2022 Revealing druggable cryptic pockets in the Nsp1 of SARS-CoV-2 and other beta-coronaviruses by simulations and crystallography
