Simulations of morphological transformation in silver nanoparticles as a tool for assessing their reactivity and potential toxicity

Autor: Peng Zhang, P. Mark Rodger, Paul Martin, Eugenia Valsami-Jones

Publikováno v: NanoImpact

Concerns about the safety of engineered nanomaterials have not yet been addressed in a systematic way, despite many years of nanotoxicology research. Here we present a computational approach that allows predictions of nanomaterial reactivity as an in

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::99ffcb553b10ee09c5c8720f78680474

Stability and Structure of Hydrated Amorphous Calcium Carbonate

Autor: P. Mark Rodger, Yuriy G. Bushuev, Aaron R. Finney

Publikováno v: Crystal Growth & Design. 15:5269-5279

The results of molecular dynamics simulations of hydrated amorphous calcium carbonate (CaCO3·nH2O: ACC) are presented. ACC properties were investigated on atomistic, supramolecular, and thermodynamic levels. The clustering of water occluded in the i

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::dd30644dd986e113a56b106c0b91b8f8
https://doi.org/10.1021/acs.cgd.5b00771

A classical view on nonclassical nucleation

Autor: Nico A. J. M. Sommerdijk, Aaron R. Finney, Jozua Laven, James J. De Yoreo, Paul J. M. Smeets, Fabio Nudelman, Heiner Friedrich, P. Mark Rodger, Wouter J. E. M. Habraken

Publikováno v: Smeets, P J M, Finney, A R, Habraken, W J E M, Nudelman, F, Friedrich, H, Laven, J, De Yoreo, J J, Rodger, P M & Sommerdijk, N A J M 2017, ' A classical view on nonclassical nucleation ', Proceedings of the National Academy of Sciences, vol. 114, no. 38, pp. E7882-E7890 . https://doi.org/10.1073/pnas.1700342114
Proceedings of the National Academy of Sciences of the United States of America (PNAS), 114(38), E7882-E7890. National Academy of Sciences
Proceedings of the National Academy of Sciences of the United States of America

Understanding and controlling nucleation is important for many crystallization applications. Calcium carbonate (CaCO3) is often used as a model system to investigate nucleation mechanisms. Despite its great importance in geology, biology, and many in

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f58c87e60b44fa153fdd86163350db6e
https://hdl.handle.net/20.500.11820/356dd5b3-1b92-4afe-8d22-f8c1e340bfbb

Testing the inter-operability of the CHARMM and SPC/Fw force fields for conformational sampling

Autor: Tiffany R. Walsh, Jasmine L. Desmond, P. Mark Rodger

Publikováno v: Molecular Simulation. 40:912-921

One of the challenges in the area of molecular simulation of biointerfaces is to ensure that the interatomic potentials used to describe such interfaces capture the essential chemistry and physics of the system. Here, we report the conformational tes

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::0780d6520f4460c700504580c1b493c2
https://doi.org/10.1080/08927022.2013.824574

Simulations of Ovocleidin-17 Binding to Calcite Surfaces and Its Implications for Eggshell Formation

Autor: David Quigley, P. Mark Rodger, Colin L. Freeman, John H. Harding

Publikováno v: The Journal of Physical Chemistry C. 115:8175-8183

Ovocleidin-17 has been identified as a major eggshell-forming protein although the role and function it performs is still uncertain. Classical molecular dynamics simulations are presented for the adsorption of the whole ovocleidin-17 protein onto the

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::ada92b98eedb3fce6a5658260effe49d
https://doi.org/10.1021/jp200145m