ArticleColloids and surfaces. B, Biointerfaces2014
Perspectives on the simulation of protein-surface interactions using empirical force field methods.
Article in Colloids and surfaces. B, Biointerfaces, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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Who cites it
11 citing papers in PubMed.
- Surface-Density-Controlled Spreading-Packing Competition in Antibody Monolayers Revealed by PM-IRRAS and 2D Correlation Spectroscopy.ACS omega · 2026Article
- Computational Insights into the Adsorption of Ligands on Gold Nanosurfaces.The journal of physical chemistry. A · 2023Article
- Immunotoxicity of nanomaterials in health and disease: Current challenges and emerging approaches for identifying immune modifiers in susceptible populations.Wiley interdisciplinary reviews. Nanomedicine and nanobiotechnology · 2022Review
- NanoSolveIT Project: Driving nanoinformatics research to develop innovative and integrated tools forComputational and structural biotechnology journal · 2020Review
- Ubiquitin immobilized on mesoporous MCM41 silica surfaces - Analysis by solid-state NMR with biophysical and surface characterization.Biointerphases · 2017Article
- Application of advanced sampling and analysis methods to predict the structure of adsorbed protein on a material surface.Biointerphases · 2017Article
- Interplay between adsorbed peptide structure, trapped water, and surface hydrophobicity.Biointerphases · 2017Article
- Article
- Predicting the orientation of protein G B1 on hydrophobic surfaces using Monte Carlo simulations.Biointerphases · 2016Article
- Force fields for simulating the interaction of surfaces with biological molecules.Interface focus · 2016Review
- Experimental characterization of adsorbed protein orientation, conformation, and bioactivity.Biointerphases · 2015Article
Corrections and comments
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Authors and funding
1 author.
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Abstract
Protein-surface interactions are of fundamental importance for a broad range of applications in the fields of biomaterials and biotechnology. Present experimental methods are limited in their ability to provide a comprehensive depiction of these interactions at the atomistic level. In contrast, empirical force field based simulation methods inherently provide the ability to predict and visualize protein-surface interactions with full atomistic detail. These methods, however, must be carefully developed, validated, and properly applied before confidence can be placed in results from the simulations. In this perspectives paper, I provide an overview of the critical aspects that I consider being of greatest importance for the development of these methods, with a focus on the research that my combined experimental and molecular simulation groups have conducted over the past decade to address these issues. These critical issues include the tuning of interfacial force field parameters to accurately represent the thermodynamics of interfacial behavior, adequate sampling of these types of complex molecular systems to generate results that can be comparable with experimental data, and the generation of experimental data that can be used for simulation results evaluation and validation.
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.