Nanoengineering in biomedicine: Current development and future perspectives

Generative Deep Neural Networks for Inverse Materials Design Using Backpropagation and Active Learning

(2020) Chun‐Teh Chen et al.   Advanced Science

Tuning of the Aggregation Behavior of Fluorinated Polymeric Nanoparticles for Improved Therapeutic Efficacy

(2020) Cheng Zhang et al.   ACS Nano

Interfacial performance of aramid, basalt and carbon fiber reinforced polymer bonded concrete exposed to high temperature

(2020) Ao Zhou et al.   COMPOSITES PART A-APPLIED SCIENCE AND MANUFACTURING

Epoxy resin thermo-mechanics and failure modes: Effects of cure and cross-linker length

(2020) Sanjib C. Chowdhury et al.   COMPOSITES PART B-ENGINEERING

Understanding the effect of functionalization in CNT-epoxy nanocomposite from molecular level

(2020) Wei Jian et al.   COMPOSITES SCIENCE AND TECHNOLOGY

Artificial intelligence method to design and fold alpha-helical structural proteins from the primary amino acid sequence

(2020) Zhao Qin et al.   Extreme Mechanics Letters

Carbon monoxide release mechanism in cellulose combustion using reactive forcefield

(2020) Huali Hao et al.   FUEL

Machine Learning Classical Interatomic Potentials for Molecular Dynamics from First-Principles Training Data

(2019) Henry Chan et al.   Journal of Physical Chemistry C

Enhancing cell seeding and osteogenesis of MSCs on 3D printed scaffolds through injectable BMP2 immobilized ECM-Mimetic gel

(2019) Farahnaz Fahimipour et al.   DENTAL MATERIALS

Recent advances in machine learning towards multiscale soft materials design

(2019) Nicholas E Jackson et al.   Current Opinion in Chemical Engineering

A Self-Consistent Sonification Method to Translate Amino Acid Sequences into Musical Compositions and Application in Protein Design Using Artificial Intelligence

(2019) Chi-Hua Yu et al.   ACS Nano

Machine-Learning Based Stacked Ensemble Model for Accurate Analysis of Molecular Dynamics Simulations

(2019) Samrendra K. Singh et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Modeling Strategy for Enhanced Recovery Strength and a Tailorable Shape Transition Behavior in Shape Memory Copolymers

(2019) Xiaodong Wang et al.   MACROMOLECULES

Biomimetic robust superhydrophobic stainless-steel surfaces with antimicrobial activity and molecular dynamics simulation

(2019) Shuyi Li et al.   CHEMICAL ENGINEERING JOURNAL

Recent advances and applications of machine learning in solid-state materials science

(2019) Jonathan Schmidt et al.   npj Computational Materials

Creep performance of CNT-based nanocomposites: A parametric study

(2019) Wei Jian et al.   CARBON

Machine learning for protein folding and dynamics

(2019) Frank Noé et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

Machine-learning assisted coarse-grained model for epoxies over wide ranges of temperatures and cross-linking degrees

(2019) Ke Duan et al.   MATERIALS & DESIGN

Gauging the Nanotoxicity of h2D-C2N toward Single-Stranded DNA: An in Silico Molecular Simulation Approach

(2018) Titas Kumar Mukhopadhyay et al.   ACS Applied Materials & Interfaces

Elucidating the Variable-Temperature Mechanical Properties of a Negative Thermal Expansion Metal–Organic Framework

(2018) Jurn Heinen et al.   ACS Applied Materials & Interfaces

Potential and Limitations of Nanocelluloses as Components in Biocomposite Inks for Three-Dimensional Bioprinting and for Biomedical Devices

(2018) Gary Chinga-Carrasco   BIOMACROMOLECULES

Mechanistic insights into the role of glycosaminoglycans in delivery of polymeric nucleic acid nanoparticles by molecular dynamics simulations

(2018) Deniz Meneksedag-Erol et al.   BIOMATERIALS

Modified embedded-atom method interatomic potentials for pure Zn and Mg-Zn binary system

(2018) Hyo-Sun Jang et al.   CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY

Tailor-made conductive inks from cellulose nanofibrils for 3D printing of neural guidelines

(2018) Volodymyr Kuzmenko et al.   CARBOHYDRATE POLYMERS

Enhancement of fracture properties of polymer composites reinforced by carbon nanotubes: A molecular dynamics study

(2018) Yunlong Li et al.   CARBON

Multi-scale computational analysis of unidirectional carbon fiber reinforced polymer composites under various loading conditions

(2018) Qingping Sun et al.   COMPOSITE STRUCTURES

Nano-engineering of construction materials using molecular dynamics simulations: Prospects and challenges

(2018) Denvid Lau et al.   COMPOSITES PART B-ENGINEERING

Atomistic study of interfacial creep behavior in epoxy-silica bilayer system

(2018) Wei Jian et al.   COMPOSITES PART B-ENGINEERING

A comparison study on mechanical properties of polymer composites reinforced by carbon nanotubes and graphene sheet

(2018) Yunlong Li et al.   COMPOSITES PART B-ENGINEERING

Accelerating molecular discovery through data and physical sciences: Applications to peptide-membrane interactions

(2018) Flaviu Cipcigan et al.   JOURNAL OF CHEMICAL PHYSICS

AMOEBA Polarizable Atomic Multipole Force Field for Nucleic Acids

(2018) Changsheng Zhang et al.   Journal of Chemical Theory and Computation

Molecular Mechanism of Uptake of Cationic Photoantimicrobial Phthalocyanine across Bacterial Membranes Revealed by Molecular Dynamics Simulations

(2018) Philipp S. Orekhov et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular Dynamics Simulations of Metal Nanoparticles in Deep Eutectic Solvents

(2018) Mert Atilhan et al.   Journal of Physical Chemistry C

Recruiting machine learning methods for molecular simulations of proteins

(2018) Shriyaa Mittal et al.   MOLECULAR SIMULATION

Molecular model of human tropoelastin and implications of associated mutations

(2018) Anna Tarakanova et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Understanding the origins of metal–organic framework/polymer compatibility

(2018) R. Semino et al.   Chemical Science

Additive manufacturing of 3D nano-architected metals

(2018) Andrey Vyatskikh et al.   Nature Communications

Nanoscale metal–organic frameworks for drug delivery: a conventional platform with new promise

(2018) Lei Wang et al.   Journal of Materials Chemistry B

NiCu magnetic nanoparticles: review of synthesis methods, surface functionalization approaches, and biomedical applications

(2018) Irena Ban et al.   Nanotechnology Reviews

Molecular dynamics-based cohesive zone representation of Ti6Al4V/TiC composite interface

(2018) Mohamed G. Elkhateeb et al.   MATERIALS & DESIGN

Ultrafast selective transport of alkali metal ions in metal organic frameworks with subnanometer pores

(2018) Huacheng Zhang et al.   Science Advances

Understanding the physical metallurgy of the CoCrFeMnNi high-entropy alloy: an atomistic simulation study

(2018) Won-Mi Choi et al.   npj Computational Materials

Nanoparticle delivery of CRISPR into the brain rescues a mouse model of fragile X syndrome from exaggerated repetitive behaviours

(2018) Bumwhee Lee et al.   Nature Biomedical Engineering

Antibiotic-loaded nanoparticles targeted to the site of infection enhance antibacterial efficacy

(2018) Sazid Hussain et al.   Nature Biomedical Engineering

Synthesis and Biomedical Applications of Multifunctional Nanoparticles

(2018) Dokyoon Kim et al.   ADVANCED MATERIALS

Machine learning for molecular and materials science

(2018) Keith T. Butler et al.   NATURE

Effect of Surface Coverage and Chemistry on Self-Assembly of Monolayer Protected Gold Nanoparticles: A Molecular Dynamics Simulation Study

(2018) Balarama Sridhar Dwadasi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Towards exact molecular dynamics simulations with machine-learned force fields

(2018) Stefan Chmiela et al.   Nature Communications

Bioinspired hierarchical composite design using machine learning: simulation, additive manufacturing, and experiment

(2018) Grace X. Gu et al.   Materials Horizons

Developing an interatomic potential for martensitic phase transformations in zirconium by machine learning

(2018) Hongxiang Zong et al.   npj Computational Materials

A Review of 3D Printing Technology for Medical Applications

(2018) Qian Yan et al.   Engineering

Tropoelastin is a Flexible Molecule that Retains its Canonical Shape

(2018) Anna Tarakanova et al.   MACROMOLECULAR BIOSCIENCE

Achieving Enhanced Interfacial Adhesion and Dispersion in Cellulose Nanocomposites via Amorphous Interfaces

(2018) Wenjie Xia et al.   MACROMOLECULES

Effect of chemical structure on thermo-mechanical properties of epoxy polymers: Comparison of accelerated ReaxFF simulations and experiments

(2018) Aniruddh Vashisth et al.   POLYMER

Machine Learning Force Field Parameters from Ab Initio Data

(2017) Ying Li et al.   Journal of Chemical Theory and Computation

Revised RNA Dihedral Parameters for the Amber Force Field Improve RNA Molecular Dynamics

(2017) Asaminew H. Aytenfisu et al.   Journal of Chemical Theory and Computation

Thermal Stability of Co–Pt and Co–Au Core–Shell Structured Nanoparticles: Insights from Molecular Dynamics Simulations

(2017) Yu-Hua Wen et al.   Journal of Physical Chemistry Letters

Graphite-Templated Amyloid Nanostructures Formed by a Potential Pentapeptide Inhibitor for Alzheimer’s Disease: A Combined Study of Real-Time Atomic Force Microscopy and Molecular Dynamics Simulations

(2017) Na Li et al.   LANGMUIR

Probing the limits of metal plasticity with molecular dynamics simulations

(2017) Luis A. Zepeda-Ruiz et al.   NATURE

Complete protein–protein association kinetics in atomic detail revealed by molecular dynamics simulations and Markov modelling

(2017) Nuria Plattner et al.   Nature Chemistry

A two-dimensional conjugated aromatic polymer via C–C coupling reaction

(2017) Wei Liu et al.   Nature Chemistry

Liquid metal–organic frameworks

(2017) Romain Gaillac et al.   NATURE MATERIALS

Zinc ion-induced conformational changes in new Delphi metallo-β-lactamase 1 probed by molecular dynamics simulations and umbrella sampling

(2017) Jianzhong Chen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Machine learning molecular dynamics for the simulation of infrared spectra

(2017) Michael Gastegger et al.   Chemical Science

Heterogeneity in homogeneous nucleation from billion-atom molecular dynamics simulation of solidification of pure metal

(2017) Yasushi Shibuta et al.   Nature Communications

Molecular dynamics simulations reveal ligand-controlled positioning of a peripheral protein complex in membranes

(2017) Steven M. Ryckbosch et al.   Nature Communications

Redox-switchable breathing behavior in tetrathiafulvalene-based metal–organic frameworks

(2017) Jian Su et al.   Nature Communications

Multiscale simulations reveal IRMOF-74-III as a potent drug carrier for gemcitabine delivery

(2017) Marianna Kotzabasaki et al.   Journal of Materials Chemistry B

Modeling and Experiment Reveal Structure and Nanomechanics across the Inverse Temperature Transition in B. mori Silk-Elastin-like Protein Polymers

(2017) Anna Tarakanova et al.   ACS Biomaterials-Science & Engineering

Modeling and Experiment Reveal Structure and Nanomechanics across the Inverse Temperature Transition in B. mori Silk-Elastin-like Protein Polymers

(2017) Anna Tarakanova et al.   ACS Biomaterials Science & Engineering

Enhanced selectivity in mixed matrix membranes for CO2 capture through efficient dispersion of amine-functionalized MOF nanoparticles

(2017) Behnam Ghalei et al.   Nature Energy

Machine learning of accurate energy-conserving molecular force fields

(2017) Stefan Chmiela et al.   Science Advances

A universal strategy for the creation of machine learning-based atomistic force fields

(2017) Tran Doan Huan et al.   npj Computational Materials

Energy-free machine learning force field for aluminum

(2017) Ivan Kruglov et al.   Scientific Reports

Alkane–Metal Interfacial Structure and Elastic Properties by Molecular Dynamics Simulation

(2016) Katherine Sebeck et al.   ACS Applied Materials & Interfaces

Confined, Oriented, and Electrically Anisotropic Graphene Wrinkles on Bacteria

(2016) Shikai Deng et al.   ACS Nano

Nanoparticles in practice for molecular-imaging applications: An overview

(2016) Parasuraman Padmanabhan et al.   Acta Biomaterialia

From Gold Nanoseeds to Nanorods: The Microscopic Origin of the Anisotropic Growth

(2016) Santosh Kumar Meena et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Coarse-Grained Protein Models and Their Applications

(2016) Sebastian Kmiecik et al.   CHEMICAL REVIEWS

Towards better modelling of drug-loading in solid lipid nanoparticles: Molecular dynamics, docking experiments and Gaussian Processes machine learning

(2016) Rania M. Hathout et al.   EUROPEAN JOURNAL OF PHARMACEUTICS AND BIOPHARMACEUTICS

Efficient Storage of Drug and Cosmetic Molecules in Biocompatible Metal Organic Frameworks: A Molecular Simulation Study

(2016) Ilknur Erucar et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

A GROMOS-Compatible Force Field for Small Organic Molecules in the Condensed Phase: The 2016H66 Parameter Set

(2016) Bruno A. C. Horta et al.   Journal of Chemical Theory and Computation

Combined Molecular Dynamics Simulations and Experimental Studies of the Structure and Dynamics of Poly-Amido-Saccharides

(2016) Stacy L. Chin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Predicting the Macroscopic Fracture Energy of Epoxy Resins from Atomistic Molecular Simulations

(2016) Zhaoxu Meng et al.   MACROMOLECULES

Peptide-based biocoatings for corrosion protection of stainless steel biomaterial in a chloride solution

(2016) Noah G.G. Muruve et al.   Materials Science & Engineering C-Materials for Biological Applications

Aurora kinase inhibitor nanoparticles target tumors with favorable therapeutic index in vivo

(2016) Susan Ashton et al.   Science Translational Medicine

Molecular dynamics simulations of uniaxial deformation of thermoplastic polyimides

(2016) V. M. Nazarychev et al.   Soft Matter

Conformation and dynamics of the ligand shell of a water-soluble Au102 nanoparticle

(2016) Kirsi Salorinne et al.   Nature Communications

Intercalated water layers promote thermal dissipation at bio–nano interfaces

(2016) Yanlei Wang et al.   Nature Communications

Validation of polarizable force field parameters for nucleic acids by inter-molecular interactions

(2016) Liaoran Cao et al.   Frontiers of Chemical Science and Engineering

Subtle balance of tropoelastin molecular shape and flexibility regulates dynamics and hierarchical assembly

(2016) Giselle C. Yeo et al.   Science Advances

Robust Denaturation of Villin Headpiece by MoS2 Nanosheet: Potential Molecular Origin of the Nanotoxicity

(2016) Zonglin Gu et al.   Scientific Reports

Liquid-Phase Exfoliation of Phosphorene: Design Rules from Molecular Dynamics Simulations

(2015) Vishnu Sresht et al.   ACS Nano

In situ investigation of MgO nanocube deformation at room temperature

(2015) I. Issa et al.   ACTA MATERIALIA

Role of grain size on the martensitic transformation and ultra-fast superelasticity in shape memory alloys

(2015) Keith R. Morrison et al.   ACTA MATERIALIA

Two-dimensional magnetic WS2@Fe3O4 nanocomposite with mesoporous silica coating for drug delivery and imaging-guided therapy of cancer

(2015) Guangbao Yang et al.   BIOMATERIALS

Graphene oxide-BaGdF5 nanocomposites for multi-modal imaging and photothermal therapy

(2015) Hao Zhang et al.   BIOMATERIALS

Effect of moisture on the mechanical properties of CFRP–wood composite: An experimental and atomistic investigation

(2015) Ao Zhou et al.   COMPOSITES PART B-ENGINEERING

Molecular Dynamics Simulations of Intrinsically Disordered Proteins: Force Field Evaluation and Comparison with Experiment

(2015) João Henriques et al.   Journal of Chemical Theory and Computation

Molecular dynamics study on stiffness and ductility in chitin–protein composite

(2015) Zechuan Yu et al.   JOURNAL OF MATERIALS SCIENCE

Development of a coarse-grained α-chitin model on the basis of MARTINI forcefield

(2015) Zechuan Yu et al.   JOURNAL OF MOLECULAR MODELING

Competition among Li+, Na+, K+, and Rb+ Monovalent Ions for DNA in Molecular Dynamics Simulations Using the Additive CHARMM36 and Drude Polarizable Force Fields

(2015) Alexey Savelyev et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

(2015) Erik G. Brandt et al.   Journal of Physical Chemistry C

Directed self-assembly of end-functionalized nanofibers: from percolated networks to liquid crystal-like phases

(2015) Bo Xie et al.   NANOTECHNOLOGY

Interaction of collagen like peptides with gold nanosurfaces: a molecular dynamics investigation

(2015) R. Gopalakrishnan et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Progress in material design for biomedical applications

(2015) Mark W. Tibbitt et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

A robust nanoscale experimental quantification of fracture energy in a bilayer material system

(2014) D. Lau et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

A molecular dynamics investigation on the cross-linking and physical properties of epoxy-based materials

(2014) Lik-ho Tam et al.   RSC Advances

Predicting mechanical response of crosslinked epoxy using ReaxFF

(2013) Gregory M. Odegard et al.   CHEMICAL PHYSICS LETTERS

Molecular modeling of protein materials: case study of elastin

(2013) Anna Tarakanova et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

In-fiber production of polymeric particles for biosensing and encapsulation

(2013) J. J. Kaufman et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Metal binding sites of human H-chain ferritin and iron transport mechanism to the ferroxidase sites: A molecular dynamics simulation study

(2013) Rozita Laghaei et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

The Effect of Nanoparticle Size, Shape, and Surface Chemistry on Biological Systems

(2012) Alexandre Albanese et al.   Annual Review of Biomedical Engineering

Design of polymeric nanoparticles for biomedical delivery applications

(2012) Mahmoud Elsabahy et al.   CHEMICAL SOCIETY REVIEWS

Accelerating Applications of Metal–Organic Frameworks for Gas Adsorption and Separation by Computational Screening of Materials

(2012) Taku Watanabe et al.   LANGMUIR

Algorithm discovery by protein folding game players

(2011) F. Khatib et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Toxicity assessment of nanomaterials: methods and challenges

(2010) Alok Dhawan et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

BioMOFs: Metal-Organic Frameworks for Biological and Medical Applications

(2010) Alistair C. McKinlay et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Nanotechnology in concrete – A review

(2010) Florence Sanchez et al.   CONSTRUCTION AND BUILDING MATERIALS

Prediction of Absolute Solvation Free Energies using Molecular Dynamics Free Energy Perturbation and the OPLS Force Field

(2010) Devleena Shivakumar et al.   Journal of Chemical Theory and Computation

Predicting protein structures with a multiplayer online game

(2010) Seth Cooper et al.   NATURE

Toxicity and Environmental Risks of Nanomaterials: Challenges and Future Needs

(2009) PARESH CHANDRA RAY et al.   JOURNAL OF ENVIRONMENTAL SCIENCE AND HEALTH PART C-ENVIRONMENTAL CARCINOGENESIS & ECOTOXICOLOGY REVIEWS

Noble Metals on the Nanoscale: Optical and Photothermal Properties and Some Applications in Imaging, Sensing, Biology, and Medicine

(2008) Prashant K. Jain et al.   ACCOUNTS OF CHEMICAL RESEARCH

The MARTINI Coarse-Grained Force Field: Extension to Proteins

(2008) Luca Monticelli et al.   Journal of Chemical Theory and Computation