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Anisotropic Friction in a Ligand-Protein Complex

Nano letters, 2023-05, Vol.23 (10), p.4111-4119

2023

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Real-World Predictions from Ab Initio Molecular Dynamics Simulations

Multiscale Molecular Methods in Applied Chemistry, 2012, Vol.307, p.109-153

2012

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Liquid Structure with Nano-Heterogeneity Promotes Cationic Transport in Concentrated Electrolytes

ACS nano, 2017-10, Vol.11 (10), p.10462-10471

2017

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Computational Design of ACE2-Based Peptide Inhibitors of SARS-CoV‑2

ACS nano, 2020-04, Vol.14 (4), p.5143-5147

2020

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Computational simulation and statistical analysis on the relationship between corrosion inhibition efficiency and molecular structure of some hydrazine derivatives in phosphoric acid on mild steel surface

Applied surface science, 2019-10, Vol.491, p.707-722

2019

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Wetting and Interfacial Properties of Water Nanodroplets in Contact with Graphene and Monolayer Boron–Nitride Sheets

ACS nano, 2012-03, Vol.6 (3), p.2401-2409

2012

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Specific ion effects on the aggregation of polysaccharide-based polyelectrolyte complex particles induced by monovalent ions within Hofmeister series

Journal of colloid and interface science, 2023-08, Vol.643, p.305-317

2023

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What Have We Learnt About the Mechanisms of Rapid Water Transport, Ion Rejection and Selectivity in Nanopores from Molecular Simulation?

Small (Weinheim an der Bergstrasse, Germany), 2014-04, Vol.10 (8), p.1453-1465

2014

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The Interplay of Ligand Properties and Core Size Dictates the Hydrophobicity of Monolayer-Protected Gold Nanoparticles

ACS nano, 2021-03, Vol.15 (3), p.4534-4545

2021

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Cosolvent effects on protein stability

Annual review of physical chemistry, 2013-01, Vol.64 (1), p.273-293

2013

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Tuning the Mechanical Properties of Graphene Oxide Paper and Its Associated Polymer Nanocomposites by Controlling Cooperative Intersheet Hydrogen Bonding

ACS nano, 2012-03, Vol.6 (3), p.2008-2019

2012

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Probing the Self-Assembly Mechanism of Diphenylalanine-Based Peptide Nanovesicles and Nanotubes

ACS nano, 2012-05, Vol.6 (5), p.3907-3918

2012

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Noncovalent interactions of bovine trypsin with curcumin and effect on stability, structure, and function

Colloids and surfaces, B, Biointerfaces, 2019-11, Vol.183, p.110287-110287, Article 110287

2019

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Conformational Dynamics of Mechanically Compliant DNA Nanostructures from Coarse-Grained Molecular Dynamics Simulations

ACS nano, 2017-05, Vol.11 (5), p.4617-4630

2017

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Enhanced Binding of SARS-CoV‑2 Spike Protein to Receptor by Distal Polybasic Cleavage Sites

ACS nano, 2020-08, Vol.14 (8), p.10616-10623

2020

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Computational Amide I 2D IR Spectroscopy as a Probe of Protein Structure and Dynamics

Annual review of physical chemistry, 2016-05, Vol.67 (1), p.359-386

2016

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Wettability of Graphene

Nano letters, 2013-04, Vol.13 (4), p.1509-1515

2013

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Delicate Balance of Non‐Covalent Forces Govern the Biocompatibility of Graphitic Carbon Nitride towards Genetic Materials

Chemphyschem, 2020-08, Vol.21 (16), p.1836-1846

2020

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Uncovering the mechanisms of cyclic peptide self-assembly in membranes with the chirality-aware MA(R/S)TINI forcefield

Journal of colloid and interface science, 2023-07, Vol.642, p.84-99

2023

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Sensing Solvents with Ultrasensitive Porous Poly(ionic liquid) Actuators

Advanced materials (Weinheim), 2015-05, Vol.27 (18), p.2913-2917

2015

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Conformation Dependence of Diphenylalanine Self-Assembly Structures and Dynamics: Insights from Hybrid-Resolution Simulations

ACS nano, 2019-04, Vol.13 (4), p.4455-4468

2019

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Characterization of Heparin’s Conformational Ensemble by Molecular Dynamics Simulations and Nuclear Magnetic Resonance Spectroscopy

Journal of chemical theory and computation, 2022-03, Vol.18 (3), p.1894-1904

2022

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Stress-Induced Structural Transformations in Au Nanocrystals

Nano letters, 2020-10, Vol.20 (10), p.7767-7773

2020

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Softened Elastic Response and Unzipping in Chemical Vapor Deposition Graphene Membranes

Nano letters, 2011-06, Vol.11 (6), p.2259-2263

2011

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Elucidation of Peptide-Directed Palladium Surface Structure for Biologically Tunable Nanocatalysts

ACS nano, 2015-05, Vol.9 (5), p.5082-5092

2015

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Anisotropic Friction in a Ligand-Protein Complex

Real-World Predictions from Ab Initio Molecular Dynamics Simulations

Liquid Structure with Nano-Heterogeneity Promotes Cationic Transport in Concentrated Electrolytes

Computational Design of ACE2-Based Peptide Inhibitors of SARS-CoV‑2

Computational simulation and statistical analysis on the relationship between corrosion inhibition efficiency and molecular structure of some hydrazine derivatives in phosphoric acid on mild steel surface

Wetting and Interfacial Properties of Water Nanodroplets in Contact with Graphene and Monolayer Boron–Nitride Sheets

Specific ion effects on the aggregation of polysaccharide-based polyelectrolyte complex particles induced by monovalent ions within Hofmeister series

What Have We Learnt About the Mechanisms of Rapid Water Transport, Ion Rejection and Selectivity in Nanopores from Molecular Simulation?

The Interplay of Ligand Properties and Core Size Dictates the Hydrophobicity of Monolayer-Protected Gold Nanoparticles

Cosolvent effects on protein stability

Tuning the Mechanical Properties of Graphene Oxide Paper and Its Associated Polymer Nanocomposites by Controlling Cooperative Intersheet Hydrogen Bonding

Probing the Self-Assembly Mechanism of Diphenylalanine-Based Peptide Nanovesicles and Nanotubes

Noncovalent interactions of bovine trypsin with curcumin and effect on stability, structure, and function

Conformational Dynamics of Mechanically Compliant DNA Nanostructures from Coarse-Grained Molecular Dynamics Simulations

Enhanced Binding of SARS-CoV‑2 Spike Protein to Receptor by Distal Polybasic Cleavage Sites

Computational Amide I 2D IR Spectroscopy as a Probe of Protein Structure and Dynamics

Wettability of Graphene

Delicate Balance of Non‐Covalent Forces Govern the Biocompatibility of Graphitic Carbon Nitride towards Genetic Materials

Uncovering the mechanisms of cyclic peptide self-assembly in membranes with the chirality-aware MA(R/S)TINI forcefield

Sensing Solvents with Ultrasensitive Porous Poly(ionic liquid) Actuators

Conformation Dependence of Diphenylalanine Self-Assembly Structures and Dynamics: Insights from Hybrid-Resolution Simulations

Characterization of Heparin’s Conformational Ensemble by Molecular Dynamics Simulations and Nuclear Magnetic Resonance Spectroscopy

Stress-Induced Structural Transformations in Au Nanocrystals

Softened Elastic Response and Unzipping in Chemical Vapor Deposition Graphene Membranes

Elucidation of Peptide-Directed Palladium Surface Structure for Biologically Tunable Nanocatalysts

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