Intramolecular and water mediated tautomerism of solvated glycine

P Zhang, AT Gardini, X Xu… - Journal of Chemical …, 2024 - ACS Publications
Understanding tautomerism and characterizing solvent effects on the dynamic processes
pose significant challenges. Using enhanced-sampling molecular dynamics based on state …

Unveiling the multicomponent phase separation through molecular dynamics simulation and graph theory

ZS Yan, YQ Ma, HM Ding - The Journal of Chemical Physics, 2024 - pubs.aip.org
Biomolecular condensates formed by multicomponent phase separation play crucial roles in
diverse cellular processes. Accurate assessment of individual-molecule contributions to …