Vincent Voelz

Our new paper “Multi-ensemble Markov Models to estimate affinities and rates of ligand binding is now published in the Journal of Chemical Physics.  Congrats to… Read More »New paper on MEMMs and ligand binding now published in JCP

On April 5, Si Zhang successfully defended her PhD thesis “Computational Approaches for Protein Folding and Ligand Binding: from Thermodynamics to Kinetics”. Congratulations Si!

Congrats to undergrad researcher and MARC scholar Rashad Reid, who presented his poster “Structural and dynamical analysis of monomeric SARS-CoV-2 Mpro active site integrity” at… Read More »Rashad presents at ACS

Congrats to Voelz Lab student Si Zhang for her modeling and simulation contributions to this exciting new methodology developed by the Ross Wang Lab at… Read More »Hot off the press: a new peptide stapling method from the Wang lab

Students in the Voelz have been racking up a trophy case of departmental awards! Si Zhang received a Daniel Swern Research Fellowship Award, recognizing graduate… Read More »Award-winning students in the Voelz Lab

Congrats to graduate student Si Zhang on the publication of her first-author manuscript in JCTC! This work was a collaboration with David Hahn (Janssen Research)… Read More »Congrats to Si on new JCTC paper

In new paper, grad student Rob Raddi uses Deep Gaussian Processes to improve pKa predictions in the SAMPL7 challenge: https://rdcu.be/ctjkk https://doi.org/10.1007/s10822-021-00411-8… Nice work Rob!

Over the last few years, our lab has been working on a Bayesian inference method we call BICePs to reconcile simulations of conformational ensembles with… Read More »New review paper on BICePs

In new work published in Journal of Chemical Information and Modeling, Ge et al. use molecular simulation study the binding mechanism of four designed cyclic… Read More »Congrats to Yunhui and Si on new JCIM paper