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
Congrats to Yunhui on our new book chapter “Markov State Models to Elucidate Ligand Binding Mechanism”, now available in MIMB: Protein-Ligand Interactions and Drug Design,… Read More »New book chapter on MSMs of ligand binding
Congrats to Matt Hurley and the multi-disciplinary team of Temple researchers from the Schafmeister, Zdilla, and Baxter groups on this new manuscript describing Metal-Binding Q-Proline… Read More »Congrats to Matt on Q-Pro macrocycle paper
Folding@home has teamed up with Amazon Web Services’ (AWS) Disaster Response Program to publicly release all of our COVID-19 protein simulation data as an AWS Open Data… Read More »SARS-CoV-2 COVID Moonshot absolute free energy calculations generated on Folding@home now released as an AWS Open Data Set
Our lab has just been granted 192,500 node hours on the TACC Stampede2 (Dell/Intel Knights Landing, Skylake) supercomputer. This 6-month allocation (TG-MCB200214) will be a… Read More »Voelz Lab awarded XSEDE allocation
Congrats to Matt Hurley, who presented an initial analysis of our COVID-19 related work, “Massively parallel absolute free energy perturbation calculations on Folding@home to screen… Read More »Matt presents at the Fall ACS
Congrats to Yunhui Ge on getting his newly minted PhD! On April 13, he successfully defended of his thesis, “Using molecular dynamic simulations and statistical… Read More »Yunhui gets his PhD!
On April 13-14, Shahlo Solieva presented her work, “Using Molecular Simulation to Understand the Role of Conserved Residues in an Extremophilic β-galactosidase,” at the Symposium… Read More »Shahlo presents at the The Symposium for Undergraduate Research and Creativity