All Publications

Interactions of common synthesis solvents with MOFs studied via free energies of solvation: Implications on stability and polymorph selection

Machine learning to design metal-organic frameworks: progress and challenges from a data efficiency perspective

Deciphering self-assembly mechanisms of IRMOF-n-inspired three-dimensional cubic-symmetry nanoporous crystals from multiscale simulations

Architecture of the Sap S-layer of Bacillus anthracis revealed by integrative structural biology

Molecular dynamics and machine learning stratify motion-dependent activity profiles of S-layer destabilizing nanobodies

Formalizing coarse-grained representations of anisotropic interactions at multimeric protein interfaces using virtual sites

Computational prediction of coiled-coil protein gelation dynamics and structure

SlyB encapsulates outer membrane proteins in stress-induced lipid nanodomains

OpenMSCG: A software tool for bottom-up coarse-graining

Critical mechanistic features of HIV-1 viral capsid assembly