Mar 2024: Congratulations to Guy Dayhoff for receiving overall outstanding speaker award at the 22nd Annual Raymond N. Castle conference. Award ceremony picture

Sep 2023: Congratulations to Julian Melendez Delgado for receiving Graduate student outstanding research award for 2022-2023. Award ceremony picture at Moffitt Cancer Center

Aug 2023: Warm welcome to high school intern, Aditya Gupta, who will be developing ML models to study allosteric networks in proteins.

June 2023: Our collaborative work with Schmidt and Keck groups to understand the molecular basis of Blooms syndrome mutations is out in PLoS One

May 2023: Guy Dayhoff's software to characterize and map volcanic flow deposits is now published in a special issue in Remote Sensing

Jan 2023: Warm welcome to graduate student, Georgio, who is starting to work on force field development.

Jan 2023: Warm welcome to graduate student, Karla, who is starting to conduct MD and NMR spectroscopy on protein methylation.

Sep 2022: Congrants to Julian and Vered on improving AMOEBA's performance in modeling ion-protein interactions. Our manuscript is now available in JCIM and the updated parameter set in TINKER format can be downloaded here.

Sep 2022: Warm welcome to Valentin and Rauf.

Jul 2022: Warm welcome to Koushik.

Apr 2022: Warm welcome to Tamara. She is starting to learn MD and wants to apply it to study IDPs.

Mar 2022: Warm welcome to Irene. She is starting with simulating Measles virus entry into host cells.

Mar 2022: Sameer Varma receives reviewer of the month award from Communications Chemistry.

Feb 2022: Our collaborative work toward fixing ion-lipid interactions in molecular mechanics force fields is published in Langmuir. Using high-dimensional optimization, we reduced interaction energy errors from 25 kcal/mol to 2.5 kcal/mol, which lead to predicted macroscopic properties consistent with experiment. Congratuations to the team, espeically Matthew Saunders.

Aug 2021: Our collaborative work on the effect of hydroxylation on collagen structure and mechanics is now published in IJMS. Consistent with experiments, our MD simulations show minor effects on macroscropic properties, but reveal extensive changes in local structure that can impact collagen's interactions with other molecules.

May 2021: Sanim's second paper on protein methylation is now online in Chem. Euro. J. Congrats! Here we reveal how electronic structure altered by lysine methylation affects lysine's interactions.

Apr 2021: Our collaborative contribution to COVID-19 researach is now published in Proteins. Here we provide a physical basis for why CoV-2's Spike binds hosts more strongly than CoV's Spike.

Apr 2021: Warm welcome to Nur Irfan. She is focusing on advancing our collagen research.

Mar 2021: Congratulations to Vered for her continued efforts to improve transferability of AMOEBA force field. Her latest work in J Chem. Phys. combines our high-field corrections with the NB-fix approach to reduce transferability errors in lithium and magnesium interactions from 10 to 1 kcal/mol.

Feb 2021: Our development of a new QM/MM appraoch to compute relative binding free energies is now published in J Mol. Biol.. We apply it to understand how methyllysine binding proteins recognize their preferred targets.

Jan 2021: Welcome to Aliya Miller and Samuel Coleman!