In:
Frontiers in Chemistry, Frontiers Media SA, Vol. 11 ( 2023-2-17)
Abstract:
Protex is an open-source program that enables proton exchanges of solvent molecules during molecular dynamics simulations. While conventional molecular dynamics simulations do not allow for bond breaking or formation, protex offers an easy-to-use interface to augment these simulations and define multiple proton sites for (de-)protonation using a single topology approach with two different λ -states. Protex was successfully applied to a protic ionic liquid system, where each molecule is prone to (de-)protonation. Transport properties were calculated and compared to experimental values and simulations without proton exchange.
Type of Medium:
Online Resource
ISSN:
2296-2646
DOI:
10.3389/fchem.2023.1140896
DOI:
10.3389/fchem.2023.1140896.s001
Language:
Unknown
Publisher:
Frontiers Media SA
Publication Date:
2023
detail.hit.zdb_id:
2711776-5