V
Veronica Salmaso
Researcher at National Institutes of Health
Publications - 39
Citations - 794
Veronica Salmaso is an academic researcher from National Institutes of Health. The author has contributed to research in topics: Chemistry & Adenosine receptor. The author has an hindex of 10, co-authored 30 publications receiving 457 citations. Previous affiliations of Veronica Salmaso include University of Padua.
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Journal ArticleDOI
Bridging Molecular Docking to Molecular Dynamics in Exploring Ligand-Protein Recognition Process: An Overview.
Veronica Salmaso,Stefano Moro +1 more
TL;DR: An overview of the evolution of structure-based drug discovery techniques in the study of ligand-target recognition phenomenon, going from the static molecular docking toward enhanced molecular dynamics strategies is presented.
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Deciphering the Complexity of Ligand–Protein Recognition Pathways Using Supervised Molecular Dynamics (SuMD) Simulations
Alberto Cuzzolin,Mattia Sturlese,Giuseppe Deganutti,Veronica Salmaso,Davide Sabbadin,Antonella Ciancetta,Stefano Moro +6 more
TL;DR: An extension of the SuMD application domain including different types of proteins in comparison with GPCRs is presented, which deeply analyzed the ligand-protein recognition pathways of six different case studies that are grouped into two different classes: globular and membrane proteins.
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Exploring Protein-Peptide Recognition Pathways Using a Supervised Molecular Dynamics Approach
TL;DR: This work reports, for the first time, the use of a supervised molecular dynamics approach to explore the possible protein-peptide binding pathways within a timescale reduced up to three orders of magnitude compared with classical molecular dynamics.
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AquaMMapS: An Alternative Tool to Monitor the Role of Water Molecules During Protein-Ligand Association.
TL;DR: An alternative approach is presented, named AquaMMapS, that provides a three‐dimensional sampling of putative hydration sites and can post‐inspect molecular dynamics trajectories obtained from different MD engines using indifferently crystallographic or docking‐driven structures as a starting point.
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Combining self- and cross-docking as benchmark tools: the performance of DockBench in the D3R Grand Challenge 2
TL;DR: Results are encouraging and show that bringing attention to the choice of the docking simulation fundamental components improves the results of the binding mode predictions.