Michael A. Bellucci

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

The seventh blind test of crystal structure prediction: structure generation methods

Lily M. Hunnisett, Jonas Nyman, Nicholas Francia et al. · Acta Crystallographica Section B Structural Science Crystal Engineering and Materials · 2024 · 64 citations · Full text

Materials Science, Inorganic Chemistry, X-ray Crystallography +15

Molecular Dynamics Analysis of Anti-Agglomerant Surface Adsorption in Natural Gas Hydrates

Michael A. Bellucci, M. Walsh, Bernhardt L. Trout · The Journal of Physical Chemistry C · 2018 · 61 citations

Engineering, Anti-agglomerant Surface Adsorption, Computational Chemistry +23

The seventh blind test of crystal structure prediction: structure ranking methods

Lily M. Hunnisett, Nicholas Francia, Jonas Nyman et al. · Acta Crystallographica Section B Structural Science Crystal Engineering and Materials · 2024 · 58 citations · Full text

Prediction of the Relative Free Energies of Drug Polymorphs above Zero Kelvin

Mingjun Yang, Eric Dybeck, Guangxu Sun et al. · Crystal Growth & Design · 2020 · 53 citations

Engineering, Drug Polymorphs, Relative Free Energies +18