Cecilia Clementi

Publication Activity (10 Years)

Years Active: 2006-2023
Publications (10 Years): 13

Top Topics

Molecular Dynamics

Data Generation

Top Venues

Briefings Bioinform.

Publications

Marloes Arts, Victor Garcia Satorras, Chin-Wei Huang, Daniel Zügner, Marco Federici, Cecilia Clementi, Frank Noé, Robert Pinsler, Rianne van den Berg
Two for One: Diffusion Models and Force Fields for Coarse-Grained Molecular Dynamics. CoRR (2023)
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
EnGens: a computational framework for generation and analysis of representative protein conformational ensembles. Briefings Bioinform. 24 (4) (2023)
Jonas Köhler, Yaoyi Chen, Andreas Krämer, Cecilia Clementi, Frank Noé
Force-matching Coarse-Graining without Forces. CoRR (2022)
Maciej Majewski, Adrià Pérez, Philipp Thölke, Stefan Doerr, Nicholas E. Charron, Toni Giorgino, Brooke E. Husic, Cecilia Clementi, Frank Noé, Gianni De Fabritiis
Machine Learning Coarse-Grained Potentials of Protein Thermodynamics. CoRR (2022)
Feliks Nüske, Péter Koltai, Lorenzo Boninsegna, Cecilia Clementi
Spectral Properties of Effective Dynamics from Conditional Expectations. Entropy 23 (2) (2021)
Xingcheng Lin, Jason T. George, Nicholas P. Schafer, Kevin Ng Chau, Michael E. Birnbaum, Cecilia Clementi, José N. Onuchic, Herbert Levine
Rapid assessment of T-cell receptor specificity of the immune repertoire. Nat. Comput. Sci. 1 (5) (2021)
Stefan Doerr, Maciej Majewski, Adrià Pérez, Andreas Krämer, Cecilia Clementi, Frank Noé, Toni Giorgino, Gianni De Fabritiis
TorchMD: A deep learning framework for molecular simulations. CoRR (2020)
Feliks Nüske, Patrick Gelß, Stefan Klus, Cecilia Clementi
Tensor-based EDMD for the Koopman analysis of high-dimensional systems. CoRR (2019)
John R. Ossyra, Ada Sedova, Arnold N. Tharrington, Frank Noé, Cecilia Clementi, Jeremy C. Smith
Porting Adaptive Ensemble Molecular Dynamics Workflows to the Summit Supercomputer. ISC Workshops (2019)
Frank Noé, Alexandre Tkatchenko, Klaus-Robert Müller, Cecilia Clementi
Machine learning for molecular simulation. CoRR (2019)
Jiang Wang, Christoph Wehmeyer, Frank Noé, Cecilia Clementi
Machine Learning of coarse-grained Molecular Dynamics Force Fields. CoRR (2018)
Vivekanandan Balasubramanian, Iain Bethune, Ardita Shkurti, Elena Breitmoser, Eugen Hruska, Cecilia Clementi, Charles A. Laughton, Shantenu Jha
ExTASY: Scalable and Flexible Coupling of MD Simulations and Advanced Sampling Techniques. CoRR (2016)
Vivekanandan Balasubramanian, Iain Bethune, Ardita Shkurti, Elena Breitmoser, Eugen Hruska, Cecilia Clementi, Charles A. Laughton, Shantenu Jha
ExTASY: Scalable and flexible coupling of MD simulations and advanced sampling techniques. eScience (2016)
Mary A. Rohrdanz, Wenwei Zheng, Bradley Lambeth, Jocelyne Vreede, Cecilia Clementi
Multiscale Approach to the Determination of the Photoactive Yellow Protein Signaling State Ensemble. PLoS Comput. Biol. 10 (10) (2014)
Mary A. Rohrdanz, Wenwei Zheng, Bradley Lambeth, Cecilia Clementi
Multiscale characterization of macromolecular dynamics: application to photoacitve yellow protein. XSEDE (2013)
Amarda Shehu, Cecilia Clementi, Lydia E. Kavraki
Sampling Conformation Space to Model Equilibrium Fluctuations in Proteins. Algorithmica 48 (4) (2007)
Payel Das, Mark Moll, Hernán Stamati, Lydia E. Kavraki, Cecilia Clementi
Low-dimensional, free-energy landscapes of protein-folding reactions by nonlinear dimensionality reduction. Proc. Natl. Acad. Sci. USA 103 (26) (2006)