Anacleto Silva de Souza

Pharmacokinetic-Pharmacodynamic Trade-offs in SARS-CoV-2 Main Protease Inhibitors Unveiled through Machine Learning and Molecular Dynamics Simulations

SVM and logistic regression classifiers of Mpro inhibitor potency reach test ROC AUC 0.86 and 0.83; potency favours hydrophilic compounds, trading off against drug-likeness.

Molecular dynamics analysis of fast-spreading severe acute respiratory syndrome coronavirus 2 variants and their effects in the interaction with human angiotensin-converting enzyme 2

The paper uses molecular dynamics simulations and SPR assays to analyze how SARS-CoV-2 variants bind to the ACE2 receptor and how this affects viral spread.

Molecular dynamics reveals complex compensatory effects of ionic strength on the SARS-CoV-2 Spike/hACE-2 interaction

The paper uses molecular dynamics simulations to study how changes in ionic strength affect the stability of the SARS-CoV-2 Spike/hACE-2 interaction, identifying compensatory effects between two regions of the receptor-binding domain.