Publications
FormulationMM: a universal computer-driven drug formulation platform
Background Publications
ps: Background publications are not directly tied to the FormulationMM paper, but they informed the platform’s development. No existing computational data were copied from these papers into the FormulationMM manuscript.
Understanding the self-assembly and molecular structure of mRNA lipid nanoparticles at real size: Insights from the ultra-large-scale simulation
Understanding the molecular insights of marketed liposomal drugs using molecular dynamics simulations of reduced scale coarse-grained models
Predicting liposome formulations by the integrated machine learning and molecular modeling approaches
How can machine learning and multiscale modeling benefit ocular drug development?
In silico formulation prediction of drug/cyclodextrin/polymer ternary complexes by machine learning and molecular modeling techniques
An integrated computational methodology with data-driven machine learning, molecular modeling and PBPK modeling to accelerate solid dispersion formulation design
Integrated in silico formulation design of self-emulsifying drug delivery systems
Computational pharmaceutics — A new paradigm of drug delivery
Insight into the dissolution molecular mechanism of ternary solid dispersions by combined experiments and molecular simulations
Predicting physical stability of solid dispersions by machine learning techniques
Investigation of molecular aggregation mechanism of glipizide/cyclodextrin complexation by combined experimental and molecular modeling approaches
Predicting complexation performance between cyclodextrins and guest molecules by integrated machine learning and molecular modeling techniques
Investigating the molecular dissolution process of binary solid dispersions by molecular dynamics simulations
Investigation of molecular dissolution mechanism of ketoprofen binary and ternary solid dispersions by molecular dynamics simulations
Research advances in molecular modeling in cyclodextrins
Comparison of three molecular simulation approaches for cyclodextrin-ibuprofen complexation
Investigating the molecular structures of solid dispersions by the simulated annealing method