Excited to share our latest preprint (www.biorxiv.org/content/10.6...) in collaboration with Prof. Marina Feric from Penn State University. In this work, we demonstrate how condensates assist in the assembly of the mitochondrial replication machinery.

(Part 2/2) We review recent advances in CG models of protein phase separation, including phase coexistence methods, transferable models, and integration of atomistic and data-driven approaches. We also discuss environmental effects (temperature, salt, pH) and multidomain proteins

(Part 1/2) Excited to share our recent work led by PhD students Azamat Rizuan and Shiv Rekhi, in collaboration with Prof. Joan-Emma Shea from UCSB, is now out in Annual Review of Physical Chemistry (www.annualreviews.org/content/jour...)

(Part 2/2) Using CG simulations, we revealed how the NPM1 domain architecture stabilizes condensates and developed a stochastic first-passage theory that uncovered aging-induced slowing of molecular exchange due to interfacial resistance, complementing experimental measurements.

(Part 1/2) Excited to share our recent work done by Postdoc Dr. Anupam Mondal, in collaboration with Prof. Marcos M. Pires from the University of Virginia, is now out in Nature Communications (www.nature.com/articles/s41...).

(Part 2/2) In this work, we present a constrained inverse design strategy that uses relative-entropy minimization to discover simple, experimentally relevant pair potentials that assemble complex crystal superlattices.

(Part 1/2) Excited to share our recent work led by PhD student Beth Wei, in collaboration with Prof. Michael P. Howard from Auburn University, published in Molecular Systems Design & Engineering (pubs.rsc.org/en/content/a...).

(Part 2/2) We studied how IDPs’ charge patterning and sequence length influence the condensate’s material properties and showed that a sticky-like framework can be used to predict material properties using the lifetime of residue-residue interactions within the condensate.

(Part 1/2) Excited to share our work, led by PhD student Keerthivasan Muthukumar and postdoc Dr. Dinesh S. Devarajan, is now published in PNAS (www.pnas.org/doi/10.1073/...).

(Part 2/2) Our simulations reveal that spontaneously formed tautomers can bind more strongly but incorrectly to crystal molecules, thereby disrupting crystal growth.

(Part 1/2) Excited to share new work by our PhD student Qizan Chen, in collaboration with Jeffery Rimer’s group, published in JPCC (pubs.acs.org/doi/full/10....). We study how subtle structural differences in uric acid tautomers affect ammonium urate crystals.

(Part 2/2) Folded domains modulate structure by constraining IDR dynamics rather than participating in multivalent contacts. We also find a strong correlation between interactions in dilute and condensed phases, providing a tractable framework for studying PS in complex proteins.

(Part 1/2) Excited to share our work (pubs.acs.org/doi/10.1021/...), led by PhD student Shuo-Lin Weng and postdoc Priyesh Mohanty. We used all-atom MD simulations to study the conformational dynamics and phase separation (PS) of full-length FUS protein.

(Part 2/2) The model uncovers how homotypic and heterotypic interactions shape condensate architecture and reveals how protein dynamics differ depending on whether they are DNA-bound, in the dense phase, or freely diffusing.

(Part 1/2) Excited to share our recent work (pubs.acs.org/doi/full/10....) led by Ashish Shyam Tangade and Anupam Mondal. We developed a minimal coarse-grained model to simulate protein-DNA condensates.

Excited to share our recent work published in JACS Au (pubs.acs.org/doi/full/10....) led by PhD student Jiahui Wang! We reveal how small molecule cosolutes modulate the morphology of multicomponent condensates by tuning the relative interaction strengths between components.

Excited to share our recent work (www.sciencedirect.com/science/arti...) led by PhD student Busra Ozguney & postdoc Priyesh Mohanty! We reveal atomic-level insights into how GU-rich RNA binding modulates the conformational ensemble of TDP-43 RRMs, promoting function and preventing misfolding.

(2/2) Using homology modeling and multiscale simulations, we find that net charge and charge distribution affect LLPS, with input from both folded and disordered domains. DNA reshapes HP1 condensate stability by competing between paralogs, offering insights into chromatin organization.

(1/2) We’re excited to share our recent work (elifesciences.org/reviewed-pre...) on HP1 phase separation, led by postdoc Tien Phan @tienphan.bsky.social ! We investigate LLPS differences among HP1 paralogs (HP1α, HP1β, HP1γ), key players in heterochromatin formation and gene regulation.

(2/2) We provide insight into the role of protein-mediated vs. water-mediated interactions in driving phase separation. Our calculations reveal a striking charge asymmetry: positively charged residues transfer favorably within condensates, while negatively charged ones do not.

(1/2) We are excited to announce that our paper, led by PhD student Shiv Rekhi, has been published in PNAS: www.pnas.org/doi/10.1073/....
In this work we compute the transfer free energies of amino acid side chains from the dilute to the dense phase.