Mac Kevin E. Braza

A Unified 3D Generative Model for Synthesizable Structure-Based Drug Design

This paper introduces LDDM, a generative model for drug design that produces synthetically accessible compounds validated experimentally for five protein targets.

D614G reshapes allosteric networks and opening mechanisms of SARS-CoV-2 spikes

This paper investigates how the D614G mutation in SARS-CoV-2 spike protein alters conformational dynamics and allosteric communication, leading to faster RBD opening and increased infectivity.

Conformational dynamics and activation of membrane-associated human Group IVA cytosolic phospholipase A2 (cPLA2)

This study uses molecular dynamics simulations to show that membrane association of cPLA2 triggers conformational changes that enable its activation and phospholipid hydrolysis.

Regulatory interactions between APOBEC3B N- and C-terminal domains

This study models the full-length APOBEC3B structure and finds that NTD-CTD interactions increase active site opening frequency.

An in vitro platform for the enzymatic characterization of the rhomboid protease RHBDL4

This study characterizes RHBDL4 enzymatic properties using an in vitro platform, identifying effective inhibitors and providing insights for drug development.