2 papers
cond-mat.stat-mech2019
Time-independent free energies from metadynamics via Mean Force Integration
Veselina Marinova, Matteo Salvalaglio
Inspired by thermodynamic integration, we propose a method for the calculation of time-independent free energy profiles from history-dependent biased simulations via Mean Force Int…
physics.chem-ph2018
Dynamics and thermodynamics of Ibuprofen conformational isomerism at the crystal/solution interface
Veselina Marinova, Geoffrey P. F. Wood, Ivan Marziano +1
Conformational flexibility of molecules involved in crystal growth and dissolution is rarely investigated in detail, and usually considered to be negligible in the formulation of m…