RECENT SELECTED PUBLICATIONS
Systematic Modification of Functionality in Disordered Elastic Networks Through Free Energy Surface Tailoring (2023)
D Mendels, F Byléhn, TW Sirk, JJ de Pablo
https://www.science.org/doi/pdf/10.1126/sciadv.adf7541
Collective Variables for Free Energy Surface Tailoring: Understanding and Modifying Functionality in Systems Dominated by Rare Events (2022)
D Mendels and JJ de Pablo
https://pubs.acs.org/doi/10.1021/acs.jpclett.2c00317
Solubility of organic salts in solvent-antisolvent mixtures: A combined experimental and molecular dynamics simulations approach (2022)
Z Bjelobrk, AK Rajagopalan, D Mendels, T Karmakar, M Parrinello, M Mazzotti
https://pubs.acs.org/doi/10.1021/acs.jctc.2c00304
Solubility prediction of organic molecules with molecular dynamics simulations (2021)
Z Bjelobrk, D Mendels, T Karmakar, M Parrinello, M Mazzotti
https://pubs.acs.org/doi/full/10.1021/acs.cgd.1c00546
Blind search for complex chemical pathways using harmonic linear discriminant analysis (2019)
V Rizzi, D Mendels, E Sicilia, M Parrinello
https://pubs.acs.org/doi/full/10.1021/acs.jctc.9b00358
Folding a small protein using harmonic linear discriminant analysis (2018)
D Mendels, GM Piccini, ZF Brotzakis, YI Yang, M Parrinello
https://aip.scitation.org/doi/full/10.1063/1.5053566
Metadynamics with discriminants: A tool for understanding chemistry (2018)
GM Piccini, D Mendels, M Parrinello
https://pubs.acs.org/doi/full/10.1021/acs.jctc.8b00634
Collective variables from local fluctuations (2018)
D Mendels, GM Piccini, M Parrinello
https://pubs.acs.org/doi/full/10.1021/acs.jpclett.8b00733
Searching for entropically stabilized phases: The case of silver iodide (2018)
D Mendels, J McCarty, PM Piaggi, M Parrinello
https://pubs.acs.org/doi/full/10.1021/acs.jpcc.7b11002