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Raimondas Galvelis

Showing results (1-10 of 18) with videos related to

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Journal of Computational Chemistry|May 21, 2015
Replica state exchange metadynamics for improving the convergence of free energy estimatesRaimondas Galvelis, Yuji Sugita
Journal of Chemical Theory and Computation|April 25, 2017
Neural Network and Nearest Neighbor Algorithms for Enhancing Sampling of Molecular DynamicsRaimondas Galvelis, Yuji Sugita
Journal of Chemical Theory and Computation|April 12, 2017
Enhanced Conformational Sampling of N-Glycans in Solution with Replica State Exchange MetadynamicsRaimondas Galvelis, Suyong Re, Yuji Sugita
Dalton Transactions (Cambridge, England : 2003)|January 7, 2016
Coarse graining of force fields for metal-organic frameworksJohannes P Dürholt, Raimondas Galvelis, Rochus Schmid
Journal of Chemical Theory and Computation|February 11, 2025
Broadening the Scope of Neural Network Potentials through Direct Inclusion of Additional Molecular AttributesGuillem Simeon, Antonio Mirarchi, Raul P Pelaez, et al.
Journal of Chemical Information and Modeling|July 20, 2019
A Scalable Molecular Force Field Parameterization Method Based on Density Functional Theory and Quantum-Level Machine LearningRaimondas Galvelis, Stefan Doerr, João M Damas, et al.
Journal of Chemical Information and Modeling|February 20, 2024
Enhancing Protein-Ligand Binding Affinity Predictions Using Neural Network PotentialsFrancesc Sabanés Zariquiey, Raimondas Galvelis, Emilio Gallicchio, et al.
Arxiv|February 14, 2024
Enhancing Protein-Ligand Binding Affinity Predictions using Neural Network PotentialsFrancesc Sabanes Zariquiey, Raimondas Galvelis, Emilio Gallicchio, et al.
Journal of Chemical Information and Modeling|September 11, 2023
NNP/MM: Accelerating Molecular Dynamics Simulations with Machine Learning Potentials and Molecular MechanicsRaimondas Galvelis, Alejandro Varela-Rial, Stefan Doerr, et al.
Dalton Transactions (Cambridge, England : 2003)|August 2, 2012
Flexibility and swing effect on the adsorption of energy-related gases on ZIF-8: combined experimental and simulation studyDavid Fairen-Jimenez, Raimondas Galvelis, Antonio Torrisi, et al.
Pageof 2

Showing results (1-10 of 18) with videos related to

Sort By:
Pageof 2
Journal of Computational Chemistry|May 21, 2015
Replica state exchange metadynamics for improving the convergence of free energy estimatesRaimondas Galvelis, Yuji Sugita
Journal of Chemical Theory and Computation|April 25, 2017
Neural Network and Nearest Neighbor Algorithms for Enhancing Sampling of Molecular DynamicsRaimondas Galvelis, Yuji Sugita
Journal of Chemical Theory and Computation|April 12, 2017
Enhanced Conformational Sampling of N-Glycans in Solution with Replica State Exchange MetadynamicsRaimondas Galvelis, Suyong Re, Yuji Sugita
Dalton Transactions (Cambridge, England : 2003)|January 7, 2016
Coarse graining of force fields for metal-organic frameworksJohannes P Dürholt, Raimondas Galvelis, Rochus Schmid
Journal of Chemical Theory and Computation|February 11, 2025
Broadening the Scope of Neural Network Potentials through Direct Inclusion of Additional Molecular AttributesGuillem Simeon, Antonio Mirarchi, Raul P Pelaez, et al.
Journal of Chemical Information and Modeling|July 20, 2019
A Scalable Molecular Force Field Parameterization Method Based on Density Functional Theory and Quantum-Level Machine LearningRaimondas Galvelis, Stefan Doerr, João M Damas, et al.
Journal of Chemical Information and Modeling|February 20, 2024
Enhancing Protein-Ligand Binding Affinity Predictions Using Neural Network PotentialsFrancesc Sabanés Zariquiey, Raimondas Galvelis, Emilio Gallicchio, et al.
Arxiv|February 14, 2024
Enhancing Protein-Ligand Binding Affinity Predictions using Neural Network PotentialsFrancesc Sabanes Zariquiey, Raimondas Galvelis, Emilio Gallicchio, et al.
Journal of Chemical Information and Modeling|September 11, 2023
NNP/MM: Accelerating Molecular Dynamics Simulations with Machine Learning Potentials and Molecular MechanicsRaimondas Galvelis, Alejandro Varela-Rial, Stefan Doerr, et al.
Dalton Transactions (Cambridge, England : 2003)|August 2, 2012
Flexibility and swing effect on the adsorption of energy-related gases on ZIF-8: combined experimental and simulation studyDavid Fairen-Jimenez, Raimondas Galvelis, Antonio Torrisi, et al.
Pageof 2