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Hashemian, Behrooz, Millán, Daniel, Arroyo, Marino (2013) Modeling and enhanced sampling of molecular systems with smooth and nonlinear data-driven collective variables. The Journal of Chemical Physics, 139 (21). 214101pp. doi:10.1063/1.4830403

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Reference TypeJournal (article/letter/editorial)
TitleModeling and enhanced sampling of molecular systems with smooth and nonlinear data-driven collective variables
JournalThe Journal of Chemical Physics
AuthorsHashemian, BehroozAuthor
Millán, DanielAuthor
Arroyo, MarinoAuthor
Year2013 (December 7)Volume139
Issue21
PublisherAIP Publishing
DOIdoi:10.1063/1.4830403Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID2364407Long-form Identifiermindat:1:5:2364407:4
GUID0
Full ReferenceHashemian, Behrooz, Millán, Daniel, Arroyo, Marino (2013) Modeling and enhanced sampling of molecular systems with smooth and nonlinear data-driven collective variables. The Journal of Chemical Physics, 139 (21). 214101pp. doi:10.1063/1.4830403
Plain TextHashemian, Behrooz, Millán, Daniel, Arroyo, Marino (2013) Modeling and enhanced sampling of molecular systems with smooth and nonlinear data-driven collective variables. The Journal of Chemical Physics, 139 (21). 214101pp. doi:10.1063/1.4830403
In(2013, December) The Journal of Chemical Physics Vol. 139 (21) AIP Publishing

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Hashemian, Behrooz, Millán, Daniel, Arroyo, Marino (2016) Charting molecular free-energy landscapes with an atlas of collective variables. The Journal of Chemical Physics, 145 (17). 174109pp. doi:10.1063/1.4966262
Hashemian, Behrooz, Arroyo, Marino (2015) Topological obstructions in the way of data-driven collective variables. The Journal of Chemical Physics, 142 (4). 44102pp. doi:10.1063/1.4906425
Chen, Pei-Yang, Tuckerman, Mark E. (2018) Molecular dynamics based enhanced sampling of collective variables with very large time steps. The Journal of Chemical Physics, 148 (2). 24106pp. doi:10.1063/1.4999447
Tan, Aik Rui, Dietschreit, Johannes C. B., Gómez-Bombarelli, Rafael (2025) Enhanced sampling of robust molecular datasets with uncertainty-based collective variables. The Journal of Chemical Physics, 162 (3). doi:10.1063/5.0246178
Shmilovich, Kirill, Ferguson, Andrew L. (2023) Girsanov Reweighting Enhanced Sampling Technique (GREST): On-the-Fly Data-Driven Discovery of and Enhanced Sampling in Slow Collective Variables. The Journal of Physical Chemistry A, 127 (15) 3497-3517 doi:10.1021/acs.jpca.3c00505
Abdollahi, Amir, Peco, Christian, Millán, Daniel, Arroyo, Marino, Arias, Irene (2014) Computational evaluation of the flexoelectric effect in dielectric solids. Journal of Applied Physics, 116 (9). 93502pp. doi:10.1063/1.4893974
Kumari, Nisha, Sonam, , Karmakar, Tarak (2025) Enhanced Sampling Simulations of RNA–Peptide Binding Using Deep Learning Collective Variables. Journal of Chemical Information and Modeling, 65 (2). doi:10.1021/acs.jcim.4c01438
Tonezer, Camila, Freire, José A. (2010) The mobility in disordered molecular systems with energies given by a charge-induced dipoles interaction. The Journal of Chemical Physics, 133 (21). 214101pp. doi:10.1063/1.3512633
Lin, Zhixiong, van Gunsteren, Wilfred F. (2013) Enhanced conformational sampling using enveloping distribution sampling. The Journal of Chemical Physics, 139 (14). 144105pp. doi:10.1063/1.4824391
Burow, Asbjörn M., Sierka, Marek, Mohamed, Fawzi (2009) Resolution of identity approximation for the Coulomb term in molecular and periodic systems. The Journal of Chemical Physics, 131 (21). 214101pp. doi:10.1063/1.3267858
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