The next frontier in plastic surgery innovation: Quantum computing.

This work explores the transformative potential of quantum computing (QC) in plastic and reconstructive surgery, highlighting its ability to enhance predictive modeling, surgical planning, and intraoperative guidance. By leveraging QC's superior computational power, clinicians have the capacity to improve personalized treatment plans and optimize surgical outcomes. Despite the challenges of cost, technical limitations, and ethical considerations, the integration of QC into clinical practice and research promises significant advancements in patient care and surgical innovation.

Simulation studies of polypeptoids using replica exchange with dynamical scaling and dihedral biasing.

Polypeptoids differ from polypeptides in that the amide bond can more frequently adopt both cis and trans conformations. The transition between the two conformations requires overcoming a large energy barrier, making it difficult for conventional molecular simulations to adequately visit the cis and trans structures. A replica-exchange method is presented that allows for easy rotations of the amide bond and also an efficient linking to a high temperature replica.

Molecular dynamics simulations of the flexibility and inhibition of SARS-CoV-2 NSP 13 helicase.

The helicase protein of the Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) is both a good potential drug target and very flexible. The flexibility, and therefore its function, could be reduced through knowledge of these motions and identification of allosteric pockets. Using molecular dynamics simulations with enhanced sampling, we determined key modes of motion and sites on the protein that are at the interface between flexible domains of the proteins.

Molecular dynamics simulations of allosteric motions and competitive inhibition of the Zika virus helicase.

The 2015 Zika outbreak sparked major global concern and emphasized the reality and dangers still posed by mosquito borne pathogens. While efforts have been made to develop a vaccine and other therapeutics, there is still a great demand for antiviral drugs targeting Zika and other flaviviruses. The non-structural protein 3 (NS3) helicase is a vital component of the viral replication complex, tasked with unwinding the viral dsRNA molecule into single strands.