Organic–inorganic interface simulation for new material discoveries
Ramakrishnan S, Zhu J, Gergely C. Organic–inorganic interface simulation for new material discoveries. Wiley Interdisciplinary Reviews Computational Molecular Science 2016, 7 DOI: 10.1002/wcms.1277.Peer-Reviewed Original ResearchProtein-surface interactionsMol Sci 2017Protein adsorption behaviorForce field developmentMolecular simulation methodsOrganic-inorganic interactionsNew materials discoveryInorganic surfacesBio-interfacesInterface scienceAdsorption behaviorComputational materials scienceSolvation effectsComputational BiochemistryNanobiotechnological applicationsMolecular simulationsFF parametersCoarse-grain simulationsMaterials discoveryConformational samplingMolecular dynamicsMaterials scienceAtomic levelNanoscale levelSurface morphology