67 citations · 67 across the 4 of their papers we have counts for
4 papers
Collective Variables Based on Multipole Expansion of Ewald Summation for Crystallization
YaoKun Lei, MaoDong Li, Yi Isaac Yang
Crystallization, a fundamental phase transition process governing material formation in natural and industrial contexts, involves the spontaneous emergence of long-range structural…
Great Restraining Wall in Multidimensional Collective Variable Space
Zhijun Pan, Maodong Li, Dechin Chen +1
Enhanced sampling methods are pivotal for exploring rare events in molecular dynamics (MD), yet face challenges in high-dimensional collective variable (CV) spaces where exhaustive…
A Novel 4-D Dataset Paradigm for Studying Complete Ligand-Protein Dissociation Dynamics
Maodong Li, Jiying Zhang, Zhe Wang +7
The kinetics and dynamics of drug-protein binding and dissociation are crucial to understanding drug absorption and metabolism. Despite advances in artificial intelligence (AI) too…
Folding a Small Protein Using Harmonic Linear Discriminant Analysis
Dan Mendels, Giovannimaria Piccini, Z. Faidon Brotzakis +2
Many processes of scientific importance are characterized by time scales that extend far beyond the reach of standard simulation techniques. To circumvent this impediment a plethor…