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Gianpaolo Gobbo
Gianpaolo Gobbo
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Title
Cited by
Cited by
Year
Investigating molecular kinetics by variationally optimized diffusion maps
L Boninsegna, G Gobbo, F Noé, C Clementi
Journal of chemical theory and computation 11 (12), 5947-5960, 2015
722015
A Cloud Computing Platform for Scalable Relative and Absolute Binding Free Energy Predictions: New Opportunities and Challenges for Drug Discovery
Z Lin, J Zou, S Liu, C Peng, Z Li, X Wan, D Fang, J Yin, G Gobbo, Y Chen, ...
Journal of Chemical Information and Modeling 61 (6), 2720-2732, 2021
292021
Nucleation of molecular crystals driven by relative information entropy
G Gobbo, MA Bellucci, GA Tribello, G Ciccotti, BL Trout
Journal of chemical theory and computation 14 (2), 959-972, 2018
292018
Extended Hamiltonian approach to continuous tempering
G Gobbo, BJ Leimkuhler
Physical Review E 91 (6), 061301, 2015
212015
Solubility of paracetamol in ethanol by molecular dynamics using the extended Einstein crystal method and experiments
MA Bellucci, G Gobbo, TK Wijethunga, G Ciccotti, BL Trout
The Journal of Chemical Physics 150 (9), 2019
202019
Absolute Transition Rates for Rare Events from Dynamical Decoupling of Reaction Variables
G Gobbo, A Laio, A Maleki, S Baroni
Physical review letters 109 (15), 150601, 2012
112012
Computational Modeling of the Disulfide Cross-Linking Reaction
MA Hagras, MA Bellucci, G Gobbo, RA Marek, BL Trout
The Journal of Physical Chemistry B 124 (44), 9840-9851, 2020
82020
MIST: a simple and efficient molecular dynamics abstraction library for integrator development
I Bethune, R Banisch, E Breitmoser, ABK Collis, G Gibb, G Gobbo, ...
Computer Physics Communications 236, 224-236, 2019
82019
Machine Learning Nucleation Collective Variables with Graph Neural Networks
FM Dietrich, XR Advincula, G Gobbo, MA Bellucci, M Salvalaglio
Journal of Chemical Theory and Computation, 2023
52023
Uncertainty Distribution of Crystal Structure Prediction
YA Abramov, B Li, C Chang, Q Zeng, G Sun, G Gobbo
Crystal Growth & Design 21 (10), 5496-5502, 2021
52021
On computing the solubility of molecular systems subject to constraints using the extended Einstein crystal method
G Gobbo, G Ciccotti, BL Trout
The Journal of Chemical Physics 150 (20), 2019
42019
Development and Comprehensive Benchmark of a High-Quality AMBER-Consistent Small Molecule Force Field with Broad Chemical Space Coverage for Molecular Modeling and Free Energy …
B Xue, Q Yang, Q Zhang, X Wan, D Fang, X Lin, G Sun, G Gobbo, F Cao, ...
Journal of Chemical Theory and Computation 20 (2), 799-818, 2023
12023
Correction to “A Cloud Computing Platform for Scalable Relative and Absolute Binding Free Energy Prediction: New Opportunities and Challenges for Drug Discovery”
Z Lin, J Zou, S Liu, C Peng, Z Li, X Wan, D Fang, J Yin, G Gobbo, Y Chen, ...
Journal of Chemical Information and Modeling 61 (9), 4819-4819, 2021
2021
Proceedings of the SC15 Workshop on Producing High Performance and Sustainable Software for Molecular Simulation
C Trott, TR Shan, S Moore, A Thompson, S Plimpton, M Höhnerbach, ...
University of Edinburgh, 2016
2016
Interfacing novel integrators and existing Molecular Dynamics codes with the MIST library
I Bethune, E Breitmoser, A Collis, G Gobbo, B Leimkuhler
Supercomputing 2015 (SC15), 2015
2015
MIST: Molecular Integration Simulation Toolkit
I Bethune, E Breitmoser, G Gobbo, C Matthews, B Leimkuhler
Computational Molecular Science 2015, 2015
2015
Novel Approaches for an Unprejudiced Characterization of Rare Events
G Gobbo
2013
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