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Force Field and a Surface Model Database for Silica to Simulate Interfacial Properties in Atomic Resolution

Chemistry of materials, 2014-04, Vol.26 (8), p.2647-2658

2014

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Chemistry of Aqueous Silica Nanoparticle Surfaces and the Mechanism of Selective Peptide Adsorption

Journal of the American Chemical Society, 2012-04, Vol.134 (14), p.6244-6256

2012

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Molecular engineering of interphases in polymer/carbon nanotube composites to reach the limits of mechanical performance

Composites science and technology, 2018-09, Vol.166 (C), p.86-94

2018

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On the Nature of Epoxy Resin Post-Curing

Polymers, 2020-02, Vol.12 (2), p.466

2020

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AlphaFold2 models indicate that protein sequence determines both structure and dynamics

Scientific reports, 2022-06, Vol.12 (1), p.10696-15, Article 10696

2022

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Adsorption mechanism of single amino acid and surfactant molecules to Au {111} surfaces in aqueous solution: design rules for metal-binding molecules

Soft matter, 2011-01, Vol.7 (5), p.2113-2120

2011

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AlphaFold2 modeling and molecular dynamics simulations of an intrinsically disordered protein

PloS one, 2024-05, Vol.19 (5), p.e0301866-e0301866

2024

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Simulations of Peptide-Graphene Interactions in Explicit Water

The journal of physical chemistry. B, 2013-09, Vol.117 (37), p.10691-10697

2013

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Prediction of the Wetting Behavior of Active and Hole-Transport Layers for Printed Flexible Electronic Devices Using Molecular Dynamics Simulations

ACS applied materials & interfaces, 2017-06, Vol.9 (22), p.19269-19277

2017

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Accurate prediction by AlphaFold2 for ligand binding in a reductive dehalogenase and implications for PFAS (per- and polyfluoroalkyl substance) biodegradation

Scientific reports, 2023-03, Vol.13 (1), p.4082-4082, Article 4082

2023

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Prediction of Specific Biomolecule Adsorption on Silica Surfaces as a Function of pH and Particle Size

Chemistry of materials, 2014-10, Vol.26 (19), p.5725-5734

2014

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Computation of the binding free energy of peptides to graphene in explicit water

The Journal of chemical physics, 2015-07, Vol.143 (4), p.045104-045104

2015

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Molecular Modeling of Interfaces between Hole Transport and Active Layers in Flexible Organic Electronic Devices

Journal of physical chemistry. C, 2015-12, Vol.119 (50), p.27909-27918

2015

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Defluorination of Organofluorine Compounds Using Dehalogenase Enzymes from Delftia acidovorans (D4B)

ACS omega, 2024-07, Vol.9 (26), p.28546-28555

2024

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Bond breaking in epoxy systems: A combined QM/MM approach

The Journal of chemical physics, 2016-06, Vol.144 (24), p.244904-244904

2016

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Correction to Force Field and a Surface Model Database for Silica to Simulate Interfacial Properties in Atomic Resolution

Chemistry of materials, 2016-01, Vol.28 (1), p.406-407

2016

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Atomistic prediction of plane stress behavior of glassy thermosets

Computational materials science, 2017-02, Vol.128, p.257-277

2017

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Dielectric characteristics of polyimide CP2

Polymer (Guilford), 2010-06, Vol.51 (14), p.3139-3146

2010

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Ab initio molecular dynamics modeling of single polyethylene chains: Scission kinetics and influence of radical under mechanical strain

The Journal of chemical physics, 2021-07, Vol.155 (2), p.024102-024102

2021

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Molecular Dynamics Investigation into pH Dependent Metal Binding of the Intrinsically Disordered Worm Jaw Protein, Nvjp‑1

The journal of physical chemistry. B, 2022-09, Vol.126 (35), p.6614-6623

2022

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Spectroscopic evaluation of charge-transfer doping and strain in graphene/MoS2 heterostructures

Physical review. B, 2019-05, Vol.99 (19), p.195401

2019

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Bond breaking in stretched molecules: multi-reference methods versus density functional theory

Theoretical chemistry accounts, 2016-03, Vol.135 (3), Article 79

2016

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Molecular dynamics simulation of the interaction of HLL peptide and 2D materials with individual residue resolution

Computational materials science, 2019-11, Vol.169, p.109112, Article 109112

2019

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Molecular engineering of interphases in polymer/carbon nanotube composites to reach the limits of mechanical performance

Composites science and technology, 2018-09, Vol.166 (C)

2018

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Agave REVEILLE1 regulates the onset and release of seasonal dormancy in Populus

Plant physiology (Bethesda), 2022-12, Vol.191 (3)

2022

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Force Field and a Surface Model Database for Silica to Simulate Interfacial Properties in Atomic Resolution

Chemistry of Aqueous Silica Nanoparticle Surfaces and the Mechanism of Selective Peptide Adsorption

Molecular engineering of interphases in polymer/carbon nanotube composites to reach the limits of mechanical performance

On the Nature of Epoxy Resin Post-Curing

AlphaFold2 models indicate that protein sequence determines both structure and dynamics

Adsorption mechanism of single amino acid and surfactant molecules to Au {111} surfaces in aqueous solution: design rules for metal-binding molecules

AlphaFold2 modeling and molecular dynamics simulations of an intrinsically disordered protein

Simulations of Peptide-Graphene Interactions in Explicit Water

Prediction of the Wetting Behavior of Active and Hole-Transport Layers for Printed Flexible Electronic Devices Using Molecular Dynamics Simulations

Accurate prediction by AlphaFold2 for ligand binding in a reductive dehalogenase and implications for PFAS (per- and polyfluoroalkyl substance) biodegradation

Prediction of Specific Biomolecule Adsorption on Silica Surfaces as a Function of pH and Particle Size

Computation of the binding free energy of peptides to graphene in explicit water

Molecular Modeling of Interfaces between Hole Transport and Active Layers in Flexible Organic Electronic Devices

Defluorination of Organofluorine Compounds Using Dehalogenase Enzymes from Delftia acidovorans (D4B)

Bond breaking in epoxy systems: A combined QM/MM approach

Correction to Force Field and a Surface Model Database for Silica to Simulate Interfacial Properties in Atomic Resolution

Atomistic prediction of plane stress behavior of glassy thermosets

Dielectric characteristics of polyimide CP2

Ab initio molecular dynamics modeling of single polyethylene chains: Scission kinetics and influence of radical under mechanical strain

Molecular Dynamics Investigation into pH Dependent Metal Binding of the Intrinsically Disordered Worm Jaw Protein, Nvjp‑1

Spectroscopic evaluation of charge-transfer doping and strain in graphene/MoS2 heterostructures

Bond breaking in stretched molecules: multi-reference methods versus density functional theory

Molecular dynamics simulation of the interaction of HLL peptide and 2D materials with individual residue resolution

Molecular engineering of interphases in polymer/carbon nanotube composites to reach the limits of mechanical performance

Agave REVEILLE1 regulates the onset and release of seasonal dormancy in Populus

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