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Aleksander Durumeric
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On the representability problem and the physical meaning of coarse-grained models
JW Wagner, JF Dama, AEP Durumeric, GA Voth
The Journal of chemical physics 145 (4), 2016
1292016
Bottom-up coarse-graining: Principles and perspectives
J Jin, AJ Pak, AEP Durumeric, TD Loose, GA Voth
Journal of Chemical Theory and Computation 18 (10), 5759-5791, 2022
1102022
Immature HIV-1 lattice assembly dynamics are regulated by scaffolding from nucleic acid and the plasma membrane
AJ Pak, JMA Grime, P Sengupta, AK Chen, AEP Durumeric, A Srivastava, ...
Proceedings of the National Academy of Sciences 114 (47), E10056-E10065, 2017
882017
Adversarial-residual-coarse-graining: Applying machine learning theory to systematic molecular coarse-graining
AEP Durumeric, GA Voth
The Journal of Chemical Physics 151 (12), 124110, 2019
392019
Machine learned coarse-grained protein force-fields: Are we there yet?
AEP Durumeric, NE Charron, C Templeton, F Musil, K Bonneau, ...
Current Opinion in Structural Biology 79, 102533, 2023
342023
Dynamics of excess electronic charge in aliphatic ionic liquids containing the bis (trifluoromethylsulfonyl) amide anion
C Xu, A Durumeric, HK Kashyap, J Kohanoff, CJ Margulis
Journal of the American Chemical Society 135 (46), 17528-17536, 2013
342013
Insights into the cooperative nature of ATP hydrolysis in actin filaments
HH Katkar, A Davtyan, AEP Durumeric, GM Hocky, AC Schramm, ...
Biophysical journal 115 (8), 1589-1602, 2018
322018
Compatible observable decompositions for coarse-grained representations of real molecular systems
T Dannenhoffer-Lafage, JW Wagner, AEP Durumeric, GA Voth
The Journal of Chemical Physics 151 (13), 134115, 2019
222019
Statistically optimal force aggregation for coarse-graining molecular dynamics
A Krämer*, AEP Durumeric*, NE Charron, Y Chen, C Clementi, F Noé
The Journal of Physical Chemistry Letters 14 (17), 3970-3979, 2023
152023
Improving the accuracy and convergence of drug permeation simulations via machine-learned collective variables
F Aydin, AEP Durumeric, GCA da Hora, JDM Nguyen, MI Oh, ...
The Journal of Chemical Physics 155 (4), 2021
132021
OpenMSCG: A Software Tool for Bottom-Up Coarse-Graining
Y Peng, AJ Pak, AEP Durumeric, PG Sahrmann, S Mani, J Jin, TD Loose, ...
The Journal of Physical Chemistry B, 2023
122023
Utilizing machine learning to greatly expand the range and accuracy of bottom-up coarse-grained models through virtual particles
PG Sahrmann, TD Loose, AEP Durumeric, GA Voth
Journal of Chemical Theory and Computation 19 (14), 4402-4413, 2023
122023
Using classifiers to understand coarse-grained models and their fidelity with the underlying all-atom systems
AEP Durumeric, GA Voth
The Journal of Chemical Physics 158 (23), 2023
4*2023
Navigating protein landscapes with a machine-learned transferable coarse-grained model
NE Charron, F Musil, A Guljas, Y Chen, B Klara, AS Pasos-Trejo, ...
arxiv preprint arXiv:2310.18278, 2023
22023
Adversarial Analysis and Molecular Coarse-Graining
AEP Durumeric
The University of Chicago, 2021
2021
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