He Huang

ff19SB: Amino-Acid-Specific Protein Backbone Parameters Trained against Quantum Mechanics Energy Surfaces in Solution

Chuan Tian, Koushik Kasavajhala, Kellon Belfon et al. · Journal of Chemical Theory and Computation · 2019 · 2.4K citations · Full text

Natural Sciences, Biochemistry, Biophysics +15

Folding Simulations for Proteins with Diverse Topologies Are Accessible in Days with a Physics-Based Force Field and Implicit Solvent

Thi Hong Hai Nguyen, James Maier, He Huang et al. · Journal of the American Chemical Society · 2014 · 259 citations · Full text

Natural Sciences, Biochemistry, Biophysics +17

Fast Pairwise Approximation of Solvent Accessible Surface Area for Implicit Solvent Simulations of Proteins on CPUs and GPUs

He Huang, Carlos Simmerling · Journal of Chemical Theory and Computation · 2018 · 59 citations

Natural Sciences, Biophysics, High-performance Computing +16

Structure-Guided Design and Development of Potent and Selective Dual Bromodomain 4 (BRD4)/Polo-like Kinase 1 (PLK1) Inhibitors

Shuai Liu, Hailemichael O. Yosief, Lingling Dai et al. · Journal of Medicinal Chemistry · 2018 · 57 citations · Full text

Pharmacy, Medicinal Chemistry, Pharmacology +16

A Novel Bromodomain Inhibitor Reverses HIV-1 Latency through Specific Binding with BRD4 to Promote Tat and P-TEFb Association

Huachao Huang, Shuai Liu, Maxime Jean et al. · Frontiers in Microbiology · 2017 · 54 citations · Full text

Pharmacy, Pharmacology, Pharmacotherapy +17