All Outputs (2)

Direct mixing of atomistic solutes and coarse-grained water (2014)
Journal Article
Orsi, M., Ding, W., & Palaiokostas, M. (2014). Direct mixing of atomistic solutes and coarse-grained water. Journal of Chemical Theory and Computation, 10(10), 4684-4693. https://doi.org/10.1021/ct500065k

© 2014 American Chemical Society. We present a new dual-resolution approach for coupling atomistic and coarse-grained models in molecular dynamics simulations of hydrated systems. In particular, a coarse-grained point dipolar water model is used to s... Read More about Direct mixing of atomistic solutes and coarse-grained water.

Molecular dynamics simulation of humic substances (2014)
Journal Article
Orsi, M. (2014). Molecular dynamics simulation of humic substances. Chemical and Biological Technologies in Agriculture, 1(1), https://doi.org/10.1186/s40538-014-0010-4

© 2014, Orsi. Humic substances (HS) are complex mixtures of natural organic material which are found almost everywhere in the environment, and particularly in soils, sediments, and natural water. HS play key roles in many processes of paramount impor... Read More about Molecular dynamics simulation of humic substances.