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1.
Predicting the artificial dynamical acceleration of binary hydrocarbon mixtures upon coarse-graining with roughness volumes and simple averaging rules.
J Chem Phys
; 160(17)2024 May 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-38748007
2.
The role of the envelope protein in the stability of a coronavirus model membrane against an ethanolic disinfectant.
J Chem Phys
; 154(24): 245101, 2021 Jun 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-34241335
3.
Synthetic Force-Field Database for Training Machine Learning Models to Predict Mobility-Preserving Coarse-Grained Molecular-Simulation Potentials.
J Chem Theory Comput
; 20(8): 3046-3060, 2024 Apr 23.
Artículo
en Inglés
| MEDLINE | ID: mdl-38593205
4.
Roughness Volumes: An Improved RoughMob Concept for Predicting the Increase of Molecular Mobility upon Coarse-Graining.
J Phys Chem B
; 126(20): 3737-3747, 2022 May 26.
Artículo
en Inglés
| MEDLINE | ID: mdl-35559647
5.
Toward a Mobility-Preserving Coarse-Grained Model: A Data-Driven Approach.
J Chem Theory Comput
; 18(12): 7108-7120, 2022 Dec 13.
Artículo
en Inglés
| MEDLINE | ID: mdl-36449362
6.
Loss of Molecular Roughness upon Coarse-Graining Predicts the Artificially Accelerated Mobility of Coarse-Grained Molecular Simulation Models.
J Chem Theory Comput
; 16(3): 1411-1419, 2020 Mar 10.
Artículo
en Inglés
| MEDLINE | ID: mdl-31999452
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