Publications
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2020 Systematic finite-temperature reduction of crystal energy landscapes. N Francia, LS Price, J Nyman, SL Price, M Salvalaglio, Crystal Growth & Design, 2020 On the Role of Enthalpic and Entropic Contributions to the Conformational Free Energy Landscape of MIL‐101 (Cr) Secondary Building Units L Kollias, DC Cantu, VA Glezakou, R Rousseau, M Salvalaglio, Advanced Theory and Simulations, 2020 On the Polymorph-Selective Role of Hydrogen Bonding and π-π Stacking in Para-Aminobenzoic Acid Solutions R Bobrovs, L Drunka, AA Auzins, K Jaudzems, M Salvalaglio ChemRxiv2019 Time-independent free energies from metadynamics via Mean Force Integration, V Marinova M Salvalaglio. The Journal of Chemical Physics 2019. Promoting transparency and reproducibility in enhanced molecular simulations The PUMED Consortium, Nature Methods 2019. PLUMED_NEST Molecular Level Understanding of the Free Energy Landscape in Early Stages of Metal–Organic Framework Nucleation L Kollias, DC Cantu, MA Tubbs, R Rousseau, VA Glezakou, M Salvalaglio, Journal of the American Chemical Society 141 (14), 6073-6081. Solvent Dynamics and Thermodynamics at the Crystal-Solution Interface of Ibuprofen V Marinova, GPF Wood, I Marziano, M Salvalaglio, Crystal Growth & Design, 2019.DeepIce: A Deep Neural Network Approach To Identify Ice and Water Molecules , M Fulford, M Salvalaglio, C Molteni, Journal of chemical information and modeling 59 (5), 2141-21492018 Dynamics and thermodynamics of Ibuprofen conformational isomerism at the crystal/solution interface. V Marinova, GPF Wood, I Marziano, M Salvalaglio Journal of Chemical Theory and ComputationBuilding Maps In Collective Variable Space I Gimondi, G Tribello, M Salvalaglio The Journal of Chemical Physiscs 149 (10), 104104On the mechanistic studies of the growth of anisotropic particles (theory and simulation) . M Salvalaglio, Anisotropic Particle Assemblies, Elsevier.Serendipitous isolation of a disappearing conformational polymorph of succinic acid challenges computational polymorph prediction , Paolo Lucaioli, Elisa Nauha, Ilaria Gimondi, Louise Price, Rui Guo, Luca Iuzzolino, Ishwar Singh, Matteo Salvalaglio, Sarah L Price, Nicholas Blagden, CrystEngComm, 2018Synthetic design of growth factor sequestering extracellular matrix mimetic hydrogel for promoting in vivo bone formation , Hong Ji Yan, Tommaso Casalini, Gry Hulsart-Billström, Shujiang Wang, Oommen P Oommen, Matteo Salvalaglio, Sune Larsson, Jöns Hilborn, Oommen P Varghese, Biomaterials, 2018CO2 packing polymorphism under confinement in cylindrical nanopores , I Gimondi, M Salvalaglio, Molecular Systems Design and Engineering 2018Synthetic design of growth factor sequestering extracellular matrix mimetic hydrogel for promoting in vivo bone formation , Hong Ji Yan, Tommaso Casalini, Gry Hulsart-Billström, Shujiang Wang, Oommen P Oommen, Matteo Salvalaglio, Sune Larsson, Jöns Hilborn, Oommen P Varghese, Biomaterials 20182017 CO2 packing polymorphism under pressure: mechanism and thermodynamics of the I-III polymorphic transition , I Gimondi, M Salvalaglio, J Chem Phys 2017 Into the Dynamics of a Supramolecular Polymer at Submolecular Resolution , D Bochicchio, M Salvalaglio, G Pavan, Nature Communications 20173BrY nucleation: from dimers to needle-like clusters F Giberti, M Salvalaglio, M Mazzotti, M Parrinello, Crystal Growth & Design 2017On the parallelism between the mechanisms behind chromatography and drug delivery: the role of interactions with stationary phase, F. Rossi, F. Castiglione, M. Salvalaglio, M. Ferro, M. Moioli, E. Mauri, M. Masi and A. Mele, Phys. Chem. Chem. Phys., 2017Concentration gradient driven molecular dynamics: A new method for simulations of membrane permeation and separation , A. Ozcan, C. Perego, M. Salvalaglio, M. Parrinello, O. Yazaydin, Chem. Sci., 2017Analyzing and Driving Cluster Formation in Atomistic Simulations , G. A. Tribello, F. Giberti, G. C. Sosso, M. Salvalaglio, M. Parrinello, J. Chem. Theory Comput. 20172016 Overcoming time scale and finite size limitations to compute nucleation rates from small scale well tempered metadynamics simulations M Salvalaglio, P Tiwary, GM Maggioni, M Mazzotti, M ParrinelloThe Journal of Chemical Physics 145 (21), 211925Communication: Role of explicit water models in the helix folding/unfolding processes F Palazzesi, M Salvalaglio, A Barducci, M ParrinelloThe Journal of Chemical Physics 145 (12), 121101Tackling amyloidogenesis in Alzheimer's disease with A2V variants of Amyloid-β G. Di Fede, M. Catania, E. Maderna, M. Morbin, F. Moda, L. Colombo, A. Rossi, A. Cagnotto, T. Virgilio, L. Palamara, M. Ruggerone, G. Giaccone, I. Campagnani, M. Costanza, R. Pedotti, M. Salvalaglio, M. Salmona, F. Tagliavini, Scientific reports, 20162015 A Two Level Hierarchical Model of Protein Retention in Ion Exchange Chromatography M. Salvalaglio, M. Paloni, B. Guelat, M. Morbidelli, C. Cavallotti, J. Chromatogr. A, 2015Study of the preparation of amorphous Itraconazole formulations M. Fernandez-Ronco, M. Salvalaglio, J. Kluge, M. Mazzotti, Cryst. Growth Des., 2015Molecular dynamics simulation of solutions at constant chemical potential , C. Perego, M. Salvalaglio, M. Parrinello, J. Chem. Phys., 2015 (arxiv preprint) .Heterogeneous Crystallization of the Phase Change Materials GeTe via Atomistic Simulations G. C. Sosso, M. Salvalaglio, J. Behler, M. Bernasconi, M. Parrinello, J. Phys. Chem. C, 2015Kinetics of protein-ligand unbinding: predicting pathways, rates and rate-limiting steps. P. Tiwary, V. Limongelli, M. Salvalaglio, M. Parrinello, Proc. Nat. Acad. Sci., 2015Molecular dynamics simulations of urea nucleation from aqueous solution. M. Salvalaglio, C. Perego, F. Giberti, M. Mazzotti, M. Parrinello, Proc. Nat. Acad. Sci., 2015Metadynamics studies of crystal nucleation, F. Giberti, M. Salvalaglio and M. Parrinello. IUCR Journal, 2015Urea homogeneous nucleation mechanism is solvent-dependent M. Salvalaglio, M. Mazzotti, M. Parrinello, Faraday Discussions, 20152014 Insight into the nucleation of urea crystals from the melt F. Giberti, M. Salvalaglio, M. Mazzotti, M. Parrinello. Chemical Engineering Science, 2014, Assessing the reliability of the dynamics reconstructed from metadynamics M. Salvalaglio, P. Tiwary and M. Parrinello, Journal of Chemical Theory and Computation, 1,3,5-tris(4-bromophenyl)benzene prenucleation clusters from metadynamics M. Salvalaglio, F. Giberti and M. Parrinello, Acta Crystallographica Section C2013 2012 2011 Towards a Novel Therapeutic Strategy for Alzheimer Disease(AD) Based on Modified A beta Peptides M. Morbin, G. Mazzolelni, A. Uggetti, L Colombo, M Gobbi, M Salvalaglio, G Di Fede, M Catania; M Salmona; F Tagliavini. Journal of Neuropathology and Experimental Neurology (conference proceeding)Structural refinement of protein A mimetic peptide F. Dinon, M. Salvalaglio, A. Gallotta, L. Beneduce, P. Pengo, C. Cavallotti, G. Fassina, Journal of Molecular Recognition 24, 6, 1087-1094, 2011, DOI: 10.1002/jmr.1157.Diffusion and Aggregation of Sodium Fluorescein in Aqueous Solutions T. Casalini, M. Salvalaglio, G. Perale, M. Masi, C. Cavallotti, The Journal of Physical Chemistry B 115 (44), 12896-12904.2010 Determination of Energies and Sites of binding of PFOA and PFOS to Human Serum Albumin M. Salvalaglio, I. Muscionico, C. Cavallotti, The Journal of Physical Chemistry BStructural Characterization of a Protein-A Mimetic Peptide Dendrimer Bound to human IgG D. Moiani, M. Salvalaglio, C. Cavallotti, A. Bujacz, I. Redzynia, G. Bujacz, F. Dinon, P. Pengo, and G. Fassina, The Journal of Physical Chemistry BExperimental and Theoretical Investigation of Effect of Spacer Arm and Support Matrix of Synthetic Affinity Chromatographic Materials for the Purification of Monoclonal Antibodies L. Zamolo, M. Salvalaglio, C. Cavallotti, B. Galarza, C. Sadler, S. Williams, S. Hofer, J. Horak, and W. Lindner, The Journal of Physical Chemistry B 2009 Molecular modeling of Protein A affinity chromatography M. Salvalaglio, L. Zamolo, V. Busini, D. Moscatelli, C. Cavallotti, Journal of Chromatography A Understanding ligand-protein interactions in affinity membrane chromatography for antibody purification C. Boi, V. Busini, M. Salvalaglio, C. Cavallotti, G. C. Sarti, Journal of Chromatography A
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