V. A. Voelz

Drug Discovery in Low Data Regimes: Leveraging a Computational Pipeline for the Discovery of Novel SARS-CoV-2 Nsp14-MTase Inhibitors

This paper introduces a computational pipeline for identifying SARS-CoV-2 nsp14 inhibitors using virtual screening, identifying seven candidates including NSC620333 and SS148, with experimental validation of binding affinity and structural insights.

Oncogenic mutations in the DNA-binding domain of FOXO1 disrupt folding: quantitative insights from experiments and molecular simulations

This study investigates how specific mutations in the DNA-binding domain of FOXO1 affect its folding stability using experimental and computational methods, finding that mutations like L183P and L183R significantly destabilize the protein structure.

SARS-CoV-2 Simulations Go Exascale to Capture Spike Opening and Reveal Cryptic Pockets Across the Proteome

The paper uses exascale simulations to study SARS-CoV-2 protein dynamics, revealing cryptic epitopes and conformational changes that inform antiviral target design.

Reconciling simulated ensembles of apomyoglobin with experimental HDX data using Bayesian inference and multi-ensemble Markov State Models

The paper uses Bayesian inference and multi-ensemble Markov State Models to refine simulated ensembles of apomyoglobin with experimental HDX data, improving conformational modeling.

Free energy calculations suggest a mechanism for Na+/K+-ATPase ion selectivity

The paper uses molecular simulations to identify a mechanism for Na+/K+-ATPase ion selectivity changes during conformational transitions.

Bridging microscopic and macroscopic mechanisms of p53-MDM2 binding using molecular simulations and kinetic network models

The paper uses molecular simulations and kinetic models to predict p53-MDM2 binding pathways and rates, revealing that induced-fit pathways and residual helicity influence binding.