J
Julián M. Delgado
Researcher at University of South Florida
Publications - 3
Citations - 38
Julián M. Delgado is an academic researcher from University of South Florida. The author has contributed to research in topics: Allosteric regulation. The author has an hindex of 2, co-authored 3 publications receiving 15 citations.
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Journal ArticleDOI
Molecular basis for higher affinity of SARS-CoV-2 spike RBD for human ACE2 receptor.
Julián M. Delgado,Nalvi Duro,David M. Rogers,Alexandre Tkatchenko,Sagar A. Pandit,Sameer Varma +5 more
TL;DR: In this article, all-atom molecular dynamics simulations were used to investigate the role of thermal fluctuations in structure of SARS-CoV-2 and showed that the difference in binding affinity between CoV and SARS CoV was not explained from X-ray structures.
Journal ArticleDOI
Transferable interactions of Li+ and Mg2+ ions in polarizable models
Vered Wineman-Fisher,Julián M. Delgado,Péter Nagy,Eric Jakobsson,Sagar A. Pandit,Sameer Varma +5 more
TL;DR: This work sets up systematic approaches to evaluate and improve molecular models of ions binding to proteins by exploring, benchmark, and recommending improvements to two simulation approaches that employs an all-atom polarizable molecular mechanics (MM) model and a hybrid quantum and MM implementation of the quasi-chemical theory (QCT).
Posted ContentDOI
Molecular basis for SARS-CoV-2 spike affinity for human ACE2 receptor
Julián M. Delgado,Nalvi Duro,David M. Rogers,Alexandre Tkatchenko,Sagar A. Pandit,Sameer Varma +5 more
TL;DR: All-atom molecular dynamics simulations indicate that CoV-2’s higher affinity is due primarily to differences in specific spike residues that are local to the spike-ACE2 interface, although there are allosteric effects in binding.