Hung Nguyen Do

Aug 10, 2023 | nature.com | Guoqing Xiang |Hung Nguyen Do |Joshua Levitz |Yinglong Miao

Abstractα1-adrenergic receptors (α1-ARs) play critical roles in the cardiovascular and nervous systems where they regulate blood pressure, cognition, and metabolism. However, the lack of specific agonists for all α1 subtypes has limited our understanding of the physiological roles of different α1-AR subtypes, and led to the stagnancy in agonist-based drug development for these receptors.

Apr 5, 2023 | biorxiv.org | Hung Nguyen Do |Yinglong Miao

AbstractWe have developed a new Deep Boosted Molecular Dynamics (DBMD) method. Probabilistic Bayesian neural network models were implemented to construct boost potentials that exhibit Gaussian distribution with minimized anharmonicity, thereby allowing for accurate energetic reweighting and enhanced sampling of molecular simulations. DBMD was demonstrated on model systems of alanine dipeptide and the fast-folding protein and RNA structures.

Mar 27, 2023 | biorxiv.org | Hung Nguyen Do |Yinglong Miao

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