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Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
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July 15, 2015
Extended Hamiltonian approach to continuous tempering
Gianpaolo Gobbo, Benedict J Leimkuhler
The Journal of Chemical Physics
|
June 3, 2019
On computing the solubility of molecular systems subject to constraints using the extended Einstein crystal method
Gianpaolo Gobbo, Giovanni Ciccotti, Bernhardt L Trout
Journal of Chemical Theory and Computation
|
November 19, 2015
Investigating Molecular Kinetics by Variationally Optimized Diffusion Maps
Lorenzo Boninsegna, Gianpaolo Gobbo, Frank Noé, et al.
Physical Review Letters
|
October 30, 2012
Absolute transition rates for rare events from dynamical decoupling of reaction variables
Gianpaolo Gobbo, Alessandro Laio, Armin Maleki, et al.
Journal of Chemical Theory and Computation
|
October 25, 2023
Machine Learning Nucleation Collective Variables with Graph Neural Networks
Florian M Dietrich, Xavier R Advincula, Gianpaolo Gobbo, et al.
The Journal of Chemical Physics
|
March 10, 2019
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.
Journal of Chemical Theory and Computation
|
December 23, 2017
Nucleation of Molecular Crystals Driven by Relative Information Entropy
Gianpaolo Gobbo, Michael A Bellucci, Gareth A Tribello, et al.
The Journal of Physical Chemistry. B
|
October 28, 2020
Computational Modeling of the Disulfide Cross-Linking Reaction
Muhammad A Hagras, Michael A Bellucci, Gianpaolo Gobbo, et al.
Journal of Chemical Information and Modeling
|
September 13, 2021
Correction to "A Cloud Computing Platform for Scalable Relative and Absolute Binding Free Energy Prediction: New Opportunities and Challenges for Drug Discovery"
Zhixiong Lin, Junjie Zou, Shuai Liu, et al.
Journal of Chemical Information and Modeling
|
June 4, 2021
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.
Page
of 2
Search research articles
Search
Showing results (1-10 of 12) with videos related to
Sort By:
Page
of 2
Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
|
July 15, 2015
Extended Hamiltonian approach to continuous tempering
Gianpaolo Gobbo, Benedict J Leimkuhler
The Journal of Chemical Physics
|
June 3, 2019
On computing the solubility of molecular systems subject to constraints using the extended Einstein crystal method
Gianpaolo Gobbo, Giovanni Ciccotti, Bernhardt L Trout
Journal of Chemical Theory and Computation
|
November 19, 2015
Investigating Molecular Kinetics by Variationally Optimized Diffusion Maps
Lorenzo Boninsegna, Gianpaolo Gobbo, Frank Noé, et al.
Physical Review Letters
|
October 30, 2012
Absolute transition rates for rare events from dynamical decoupling of reaction variables
Gianpaolo Gobbo, Alessandro Laio, Armin Maleki, et al.
Journal of Chemical Theory and Computation
|
October 25, 2023
Machine Learning Nucleation Collective Variables with Graph Neural Networks
Florian M Dietrich, Xavier R Advincula, Gianpaolo Gobbo, et al.
The Journal of Chemical Physics
|
March 10, 2019
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.
Journal of Chemical Theory and Computation
|
December 23, 2017
Nucleation of Molecular Crystals Driven by Relative Information Entropy
Gianpaolo Gobbo, Michael A Bellucci, Gareth A Tribello, et al.
The Journal of Physical Chemistry. B
|
October 28, 2020
Computational Modeling of the Disulfide Cross-Linking Reaction
Muhammad A Hagras, Michael A Bellucci, Gianpaolo Gobbo, et al.
Journal of Chemical Information and Modeling
|
September 13, 2021
Correction to "A Cloud Computing Platform for Scalable Relative and Absolute Binding Free Energy Prediction: New Opportunities and Challenges for Drug Discovery"
Zhixiong Lin, Junjie Zou, Shuai Liu, et al.
Journal of Chemical Information and Modeling
|
June 4, 2021
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.
Page
of 2