Gianpaolo Gobbo

Investigating Molecular Kinetics by Variationally Optimized Diffusion Maps

Lorenzo Boninsegna, Gianpaolo Gobbo, Frank Noé et al. · Journal of Chemical Theory and Computation · 2015 · 66 citations · Full text

Engineering, Molecular Biology, Computational Chemistry +16

A Cloud Computing Platform for Scalable Relative and Absolute Binding Free Energy Predictions: New Opportunities and Challenges for Drug Discovery

Zhixiong Lin, Junjie Zou, Shuai Liu et al. · Journal of Chemical Information and Modeling · 2021 · 51 citations

Nucleation of Molecular Crystals Driven by Relative Information Entropy

Gianpaolo Gobbo, Michael A. Bellucci, Gareth A. Tribello et al. · Journal of Chemical Theory and Computation · 2017 · 46 citations · Full text

Engineering, Molecular Biology, Computational Chemistry +17

Solubility of paracetamol in ethanol by molecular dynamics using the extended Einstein crystal method and experiments

Michael A. Bellucci, Gianpaolo Gobbo, Tharanga K. Wijethunga et al. · The Journal of Chemical Physics · 2019 · 26 citations · Full text

Chemical Kinetics, Chemical Thermodynamics, Engineering +13

Machine Learning Nucleation Collective Variables with Graph Neural Networks

Florian M. Dietrich, Xavier R. Advincula, Gianpaolo Gobbo et al. · Journal of Chemical Theory and Computation · 2023 · 26 citations · Full text

Engineering, Machine Learning, Material Simulation +22