Cecilia Clementi

According to our database, Cecilia Clementi authored at least 16 papers between 2006 and 2023.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of four.

2023

EnGens: a computational framework for generation and analysis of representative protein conformational ensembles.

Anja Conev, Maurício Menegatti Rigo, Didier Devaurs, André Faustino Fonseca, Hussain Kalavadwala, Martiela Vaz de Freitas, Cecilia Clementi, Geancarlo Zanatta, Dinler Amaral Antunes, Lydia E. Kavraki

Briefings Bioinform., July, 2023

Two for One: Diffusion Models and Force Fields for Coarse-Grained Molecular Dynamics.

Marloes Arts, Victor Garcia Satorras, Chin-Wei Huang, Daniel Zügner, Marco Federici, Cecilia Clementi, Frank Noé, Robert Pinsler, Rianne van den Berg

CoRR, 2023

2022

Machine Learning Coarse-Grained Potentials of Protein Thermodynamics.

Maciej Majewski, Adrià Pérez, Philipp Thölke, Stefan Doerr, Nicholas E. Charron, Toni Giorgino, Brooke E. Husic, Cecilia Clementi, Frank Noé, Gianni De Fabritiis

CoRR, 2022

Force-matching Coarse-Graining without Forces.

Jonas Köhler, Yaoyi Chen, Andreas Krämer, Cecilia Clementi, Frank Noé

CoRR, 2022

2021

Rapid assessment of T-cell receptor specificity of the immune repertoire.

Xingcheng Lin, Jason T. George, Nicholas P. Schafer, Kevin Ng Chau, Michael E. Birnbaum, Cecilia Clementi, José N. Onuchic, Herbert Levine

Nat. Comput. Sci., 2021

Spectral Properties of Effective Dynamics from Conditional Expectations.

Feliks Nüske, Péter Koltai, Lorenzo Boninsegna, Cecilia Clementi

Entropy, 2021

2020

TorchMD: A deep learning framework for molecular simulations.

Stefan Doerr, Maciej Majewski, Adrià Pérez, Andreas Krämer, Cecilia Clementi, Frank Noé, Toni Giorgino, Gianni De Fabritiis

CoRR, 2020

2019

Machine learning for molecular simulation.

Frank Noé, Alexandre Tkatchenko, Klaus-Robert Müller, Cecilia Clementi

CoRR, 2019

Tensor-based EDMD for the Koopman analysis of high-dimensional systems.

Feliks Nüske, Patrick Gelß, Stefan Klus, Cecilia Clementi

CoRR, 2019

Porting Adaptive Ensemble Molecular Dynamics Workflows to the Summit Supercomputer.

John R. Ossyra, Ada Sedova, Arnold N. Tharrington, Frank Noé, Cecilia Clementi, Jeremy C. Smith

Proceedings of the High Performance Computing, 2019

2018

Machine Learning of coarse-grained Molecular Dynamics Force Fields.

Jiang Wang, Christoph Wehmeyer, Frank Noé, Cecilia Clementi

CoRR, 2018

2016

ExTASY: Scalable and flexible coupling of MD simulations and advanced sampling techniques.

Vivekanandan Balasubramanian, Iain Bethune, Ardita Shkurti, Elena Breitmoser, Eugen Hruska, Cecilia Clementi, Charles A. Laughton, Shantenu Jha

Proceedings of the 12th IEEE International Conference on e-Science, 2016

2014

Multiscale Approach to the Determination of the Photoactive Yellow Protein Signaling State Ensemble.

Mary A. Rohrdanz, Wenwei Zheng, Bradley Lambeth, Jocelyne Vreede, Cecilia Clementi

PLoS Comput. Biol., 2014

2013

Multiscale characterization of macromolecular dynamics: application to photoacitve yellow protein.

Mary A. Rohrdanz, Wenwei Zheng, Bradley Lambeth, Cecilia Clementi

Proceedings of the Extreme Science and Engineering Discovery Environment: Gateway to Discovery, 2013

2007

Sampling Conformation Space to Model Equilibrium Fluctuations in Proteins.

Amarda Shehu, Cecilia Clementi, Lydia E. Kavraki

Algorithmica, 2007

2006

Low-dimensional, free-energy landscapes of protein-folding reactions by nonlinear dimensionality reduction.

Payel Das, Mark Moll, Hernán Stamati, Lydia E. Kavraki, Cecilia Clementi

Proc. Natl. Acad. Sci. USA, 2006