Jian Yin

Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset

Michael R. Shirts, Christoph Klein, Jason Swails et al. · Journal of Computer-Aided Molecular Design · 2016 · 365 citations · Full text

Engineering, Molecular Property, Computational Biology +12

Supramolecular Assembly Promotes the Electrocatalytic Reduction of Carbon Dioxide by Re(I) Bipyridine Catalysts at a Lower Overpotential

Charles W. Machan, Steven A. Chabolla, Jian Yin et al. · Journal of the American Chemical Society · 2014 · 147 citations

Carbon Dioxide, Supramolecular Assembly, Engineering +17

HYDROPHOBE Challenge: A Joint Experimental and Computational Study on the Host–Guest Binding of Hydrocarbons to Cucurbiturils, Allowing Explicit Evaluation of Guest Hydration Free-Energy Contributions

Khaleel I. Assaf, Mara Florea, Jens Antony et al. · The Journal of Physical Chemistry B · 2017 · 89 citations · Full text

Peptides Displayed as High Density Brush Polymers Resist Proteolysis and Retain Bioactivity

Angela P. Blum, Jacquelin K. Kammeyer, Jian Yin et al. · Journal of the American Chemical Society · 2014 · 85 citations · Full text

Polymer Brush, Engineering, Brush Polymers +17

Computational Prediction of Mutational Effects on SARS-CoV-2 Binding by Relative Free Energy Calculations

Junjie Zou, Jian Yin, Lei Fang et al. · Journal of Chemical Information and Modeling · 2020 · 73 citations · Full text

Engineering, Viral Pathogenesis, Molecular Biology +17