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- Renevey, Annick; Riniker, Sereina
- TheJournal of physical chemistry 2019 v.123 no.14 pp. 3033-3042
- models; molecular dynamics; proteins; solutes; solvents
- ... An approach to overcome the limited time and spatial scales in molecular dynamics (MD) simulations is to reduce the number of degrees of freedom in the system through coarse-graining. In hybrid atomistic/coarse-grained (AT/CG) simulations, the region of interest (e.g., the solute) is simulated at a higher level of resolution than the surrounding solvent. Recently, we have reparametrized the intera ...
- Sarhangi, Setare Mostajabi; Waskasi, Morteza M.; Hashemianzadeh, Seyed Majid; Matyushov, Dmitry V.
- TheJournal of physical chemistry 2019 v.123 no.14 pp. 3135-3143
- chemical bonding; computer simulation; dielectric properties; fullerene; hydrophobicity; molecular dynamics; simulation models; solutes; solvents; temperature
- ... The dipolar susceptibility of interfacial water and the corresponding interface dielectric constant were calculated from numerical molecular dynamics simulations for neutral and charged states of buckminsterfullerene C₆₀. Dielectric constants in the range 10–22, depending on temperature and solute charge, were found. These values are consistent with recent reports for biological and nanometer-scal ...