Molecular Dynamics Simulations of Adsorption of Amino Acid Side Chain Analogues and a Titanium Binding Peptide on the TiO2 (100) Surface

EG Brandt, AP Lyubartsev - The Journal of Physical Chemistry C, 2015 - ACS Publications
Adsorption profiles and adsorption free energies were determined for the side chain
analogues of the 20 naturally occurring amino acids and a titanium binding peptide on the …

Biomaterial-guided immobilization and osteoactivity of bone morphogenetic protein-2

B Huang, Y Yuan, C Liu - Applied Materials Today, 2020 - Elsevier
Growth factors play a key role in directing cell behaviors via providing biochemical cues for
cellular adhesion, migration, proliferation, and differentiation. Currently, recombinant human …

Protein-surface interactions at the nanoscale: Atomistic simulations with implicit solvent models

DC Malaspina, L Pérez-Fuentes, C Drummond… - Current Opinion in …, 2019 - Elsevier
A full molecular-level understanding of protein adsorption in important situations such as the
formation of protein films at solid/liquid interfaces or the formation of a protein corona over …

Molecular modeling the adsorption behavior of bone morphogenetic protein-2 on hydrophobic and hydrophilic substrates

I Marquetti, S Desai - Chemical Physics Letters, 2018 - Elsevier
Adsorption of BMP-2 on hydrophobic gold and hydrophilic silicon nitride is studied using
molecular dynamics simulations. The wetting behavior of the dissolution media directly …

Adsorption orientations and immunological recognition of antibodies on graphene

JG Vilhena, AC Dumitru, ET Herruzo… - Nanoscale, 2016 - pubs.rsc.org
Large-scale molecular dynamics (MD) simulations and atomic force microscopy (AFM) in
liquid are combined to characterize the adsorption of Immunoglobulin G (IgG) antibodies …

Albumin (BSA) adsorption over graphene in aqueous environment: influence of orientation, adsorption protocol, and solvent treatment

JG Vilhena, P Rubio-Pereda, P Vellosillo, PA Serena… - Langmuir, 2016 - ACS Publications
We report 150 ns explicit solvent MD simulations of the adsorption on graphene of albumin
(BSA) in two orientations and using two different adsorption protocols, ie, free and forced …

Consequences of hydrocarbon contamination for wettability and protein adsorption on graphite surfaces

C Mucksch, C Rosch, C Müller− Renno… - The Journal of …, 2015 - ACS Publications
We present results from molecular dynamics simulations and contact angle measurements
on graphite showing that this surface is indeed intrinsically mildly hydrophilic contrary to the …

Investigating the orientation of an interfacially adsorbed monoclonal antibody and its fragments using neutron reflection

S Ruane, Z Li, P Hollowell, A Hughes… - Molecular …, 2023 - ACS Publications
Interfacial adsorption is a molecular process occurring during the production, purification,
transport, and storage of antibodies, with a direct impact on their structural stability and …

Nanoscale topographical effects on the adsorption behavior of bone morphogenetic Protein-2 on graphite

I Marquetti, S Desai - International Journal of Molecular Sciences, 2022 - mdpi.com
The interaction between bone morphogenetic protein-2 (BMP-2) and the surface of
biomaterials is essential for the restoration of bone and cartilage tissue, inducing cellular …

An atomistic investigation of adsorption of bone morphogenetic Protein-2 on gold with nanoscale topographies

I Marquetti, S Desai - Surfaces, 2022 - mdpi.com
Nanoscale surface topographies mediated with biochemical cues influence the
differentiation of stem cells into different lineages. This research focuses on the adsorption …