Publications

OCTOBER 2019

Published online on AIP The Journal of Chemical Physics –

Time-independent free energies from metadynamics via mean force integration
J. Chem. Phys. 151, 164115 (2019); https://doi.org/10.1063/1.5123498
Veselina Marinova and Matteo Salvalaglio

Abstract

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 Integration (MFI). MFI circumvents the need for computing the ensemble average of the bias acting on the system c(t) and can be applied to different variants of metadynamics. Moreover, MFI naturally extends to aggregate information obtained from independent metadynamics simulations, allowing to converge free energy surfaces without the need to sample recrossing events in a single continuous trajectory. We validate MFI against one- and two-dimensional analytical potentials and by computing the conformational free energy landscape of ibuprofen in the bulk of its most common crystal phase.

SEPTEMBER 2019

Manuscript accepted for publication in Crystal Growth and Design –

“Simulation of Calcium Phosphate Pre-nucleation Clusters in Aqueous Solution: Association beyond Ion Pairing”

Natalya A Garcia, Riccardo Innocenti Malini, Colin L Freeman, Raffaella Demichelis, Paolo Raiteri, Nico A J M Sommerdijk, John H Harding and Julian D Gale

https://pubs.acs.org/doi/10.1021/acs.cgd.9b00889

OCTOBER 2018

“Amino Acid-Assisted Incorporation of Dye Molecules within Calcite Crystals” Angew. Chem. Int. Ed. (2018) 57(28), 8623-8628.

Marzec B, Green D C, Holden M A, Coté A S, Ihli J, Khalid S, Kulak A N, Walker D, Tang C, Duffy D M, Kim Y-Y and Meldrum F C

https://onlinelibrary.wiley.com/doi/full/10.1002/anie.201804365