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High-throughput computational screening of 137953 metal-organic frameworks for membrane separation of a CO2/N2/CH4 mixture

Journal of materials chemistry. A, Materials for energy and sustainability, 2016-01, Vol.4 (41), p.15904-15912

2016

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Lipase adsorption on different nanomaterials: a multi-scale simulation study

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (2), p.84-85

2015

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Adsorption of Hydrophobin on Different Self-Assembled Monolayers: The Role of the Hydrophobic Dipole and the Electric Dipole

Langmuir, 2014-09, Vol.30 (38), p.11401-11411

2014

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Molecular Understanding of Laccase Adsorption on Charged Self-Assembled Monolayers

The journal of physical chemistry. B, 2017-11, Vol.121 (47), p.10610-10617

2017

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Molecular simulations of cytochrome c adsorption on positively charged surfaces: the influence of anion type and concentration

Physical chemistry chemical physics : PCCP, 2016-04, Vol.18 (15), p.9979-9989

2016

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Structural properties of polymer-brush-grafted gold nanoparticles at the oil-water interface: insights from coarse-grained simulations

Soft matter, 2016-04, Vol.12 (14), p.3352-3359

2016

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Computer Simulations of Fibronectin Adsorption on Graphene Modified Titanium Dioxide Surfaces

Hua hsüeh hsüeh pao, 2014-03, Vol.72 (3), p.401

2014

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Molecular Simulations of Cytochrome c Adsorption on a Bare Gold Surface: Insights for the Hindrance of Electron Transfer

Journal of physical chemistry. C, 2015-09, Vol.119 (35), p.20773-20781

2015

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Molecular Understanding of the Penetration of Functionalized Gold Nanoparticles into Asymmetric Membranes

Langmuir, 2017-01, Vol.33 (1), p.361-371

2017

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A Cloud Computing Platform for Scalable Relative and Absolute Binding Free Energy Predictions: New Opportunities and Challenges for Drug Discovery

Journal of chemical information and modeling, 2021-06, Vol.61 (6), p.2720-2732

2021

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Molecular Simulation Study of Feruloyl Esterase Adsorption on Charged Surfaces: Effects of Surface Charge Density and Ionic Strength

Langmuir, 2015-10, Vol.31 (39), p.10751-10763

2015

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Adsorption of cytochrome c on different self-assembled monolayers: The role of surface chemistry and charge density

Biointerphases, 2024-09, Vol.19 (5)

2024

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Application scenario-oriented molecule generation platform developed for drug discovery

Methods (San Diego, Calif.), 2024-02, Vol.222, p.112-121

2024

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Hit Identification Driven by Combining Artificial Intelligence and Computational Chemistry Methods: A PI5P4K‑β Case Study

Journal of chemical information and modeling, 2023-08, Vol.63 (16), p.5341-5355

2023

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Scaffold Hopping Transformations Using Auxiliary Restraints for Calculating Accurate Relative Binding Free Energies

Journal of chemical theory and computation, 2021-06, Vol.17 (6), p.3710-3726

2021

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Prediction of the Relative Free Energies of Drug Polymorphs above Zero Kelvin

Crystal growth & design, 2020-08, Vol.20 (8), p.5211-5224

2020

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Correction to “A Cloud Computing Platform for Scalable Relative and Absolute Binding Free Energy Prediction: New Opportunities and Challenges for Drug Discovery”

Journal of chemical information and modeling, 2021-09, Vol.61 (9), p.4819-4819

2021

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Molecular simulations of cytochrome c adsorption on positively charged surfaces: the influence of anion type and concentrationElectronic supplementary information (ESI) available: Force field parameters for phosphate ions. See DOI: 10.1039/c6cp00170j

2016-04

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Molecular simulations of cytochrome cadsorption on positively charged surfaces: the influence of anion type and concentration

Physical chemistry chemical physics : PCCP, 2016-04, Vol.18 (15), p.9979-9989

2016

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Structural properties of polymer-brush-grafted gold nanoparticles at the oil-water interface: insights from coarse-grained simulationsElectronic supplementary information (ESI) available: Details of the nanoparticle setup, simulation methods and some analysis of the corresponding all-atom molecular simulation. See DOI: 10.1039/c5sm02721g

2016-03

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High-throughput computational screening of 137953 metal–organic frameworks for membrane separation of a CO 2 /N 2 /CH 4 mixture

Journal of materials chemistry. A, Materials for energy and sustainability, 2016, Vol.4 (41), p.15904-15912

2016

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Molecular simulations of myoglobin adsorbed on rutile (110) and (001) surfaces

Fluid phase equilibria, 2014-01, Vol.362, p.349-354

2014

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Electrospun Nano-boron–Ammonium Dinitramide Core–sheath Nanofibers

Fibers and polymers, 2024-04, Vol.25 (4), p.1177-1191

2024

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Structure and function of microbiomes in the rhizosphere and endosphere response to temperature and precipitation variation in Inner Mongolia steppes

Frontiers in plant science, 2023-12, Vol.14, p.1297399-1297399

2023

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Nondestructive Testing and Visualization of Catechin Content in Black Tea Fermentation Using Hyperspectral Imaging

Sensors (Basel, Switzerland), 2021-12, Vol.21 (23), p.8051

2021

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High-throughput computational screening of 137953 metal-organic frameworks for membrane separation of a CO2/N2/CH4 mixture

Lipase adsorption on different nanomaterials: a multi-scale simulation study

Adsorption of Hydrophobin on Different Self-Assembled Monolayers: The Role of the Hydrophobic Dipole and the Electric Dipole

Molecular Understanding of Laccase Adsorption on Charged Self-Assembled Monolayers

Molecular simulations of cytochrome c adsorption on positively charged surfaces: the influence of anion type and concentration

Structural properties of polymer-brush-grafted gold nanoparticles at the oil-water interface: insights from coarse-grained simulations

Computer Simulations of Fibronectin Adsorption on Graphene Modified Titanium Dioxide Surfaces

Molecular Simulations of Cytochrome c Adsorption on a Bare Gold Surface: Insights for the Hindrance of Electron Transfer

Molecular Understanding of the Penetration of Functionalized Gold Nanoparticles into Asymmetric Membranes

A Cloud Computing Platform for Scalable Relative and Absolute Binding Free Energy Predictions: New Opportunities and Challenges for Drug Discovery

Molecular Simulation Study of Feruloyl Esterase Adsorption on Charged Surfaces: Effects of Surface Charge Density and Ionic Strength

Adsorption of cytochrome c on different self-assembled monolayers: The role of surface chemistry and charge density

Application scenario-oriented molecule generation platform developed for drug discovery

Hit Identification Driven by Combining Artificial Intelligence and Computational Chemistry Methods: A PI5P4K‑β Case Study

Scaffold Hopping Transformations Using Auxiliary Restraints for Calculating Accurate Relative Binding Free Energies

Prediction of the Relative Free Energies of Drug Polymorphs above Zero Kelvin

Correction to “A Cloud Computing Platform for Scalable Relative and Absolute Binding Free Energy Prediction: New Opportunities and Challenges for Drug Discovery”

Molecular simulations of cytochrome c adsorption on positively charged surfaces: the influence of anion type and concentrationElectronic supplementary information (ESI) available: Force field parameters for phosphate ions. See DOI: 10.1039/c6cp00170j

Molecular simulations of cytochrome cadsorption on positively charged surfaces: the influence of anion type and concentration

High-throughput computational screening of 137953 metal–organic frameworks for membrane separation of a CO 2 /N 2 /CH 4 mixture

Molecular simulations of myoglobin adsorbed on rutile (110) and (001) surfaces

Electrospun Nano-boron–Ammonium Dinitramide Core–sheath Nanofibers

Structure and function of microbiomes in the rhizosphere and endosphere response to temperature and precipitation variation in Inner Mongolia steppes

Nondestructive Testing and Visualization of Catechin Content in Black Tea Fermentation Using Hyperspectral Imaging

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