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Efficiently Differentiating Agonists and Competitive Antagonists for Weak Allosteric Protein–Ligand Interactions with Linear Response Theory

ACS omega, 2023-11, Vol.8 (47), p.44537-44544

2023

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Development and Validation of the Quantum Mechanical Bespoke Protein Force Field

ACS omega, 2019-09, Vol.4 (11), p.14537-14550

2019

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Harmonic Force Constants for Molecular Mechanics Force Fields via Hessian Matrix Projection

Journal of chemical theory and computation, 2018-01, Vol.14 (1), p.274-281

2018

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Modeling Molecular Emitters in Organic Light-Emitting Diodes with the Quantum Mechanical Bespoke Force Field

Journal of chemical theory and computation, 2021-08, Vol.17 (8), p.5021-5033

2021

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New Insights into the Origin of Visible Light Photocatalytic Activity of Nitrogen-Doped and Oxygen-Deficient Anatase TiO2

The journal of physical chemistry. B, 2005-11, Vol.109 (44), p.20948-20952

2005

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Modeling Pair Distribution Functions of Rare-Earth Phosphate Glasses Using Principal Component Analysis

Inorganic chemistry, 2016-11, Vol.55 (21), p.10870-10880

2016

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Large-Scale Study of Hydration Environments through Hydration Sites

The journal of physical chemistry. B, 2019-05, Vol.123 (19), p.4220-4229

2019

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Does water dope carbon nanotubes?

The Journal of chemical physics, 2014-10, Vol.141 (16), p.164703-164703

2014

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Spin Filtering and Magneto-Resistive Effect at the Graphene/h‑BN Ribbon Interface

ACS nano, 2013-05, Vol.7 (5), p.4578-4585

2013

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Evidence of Correlated Static Disorder in the Fenna–Matthews–Olson Complex

The journal of physical chemistry letters, 2017-05, Vol.8 (10), p.2350-2356

2017

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Dynamical observation of the catalytic activation of methanol in zeolites

Chemical physics letters, 1998-02, Vol.283 (5), p.402-408

1998

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Thermodynamics of Catalytic Formation of Dimethyl Ether from Methanol in Acidic Zeolites

Chemistry : a European journal, 2001-06, Vol.7 (12), p.2521-2527

2001

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Methanol Adsorption in ZeolitesA First-Principles Study

Journal of physical chemistry (1952), 1996-07, Vol.100 (28), p.11688-11697

1996

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Chemical interactions in noncontact AFM on semiconductor surfaces: Si(111), Si(100) and GaAs(110)

Applied surface science, 1999-02, Vol.140 (3), p.320-326

1999

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Comparing the acidities of zeolites and SAPOs from first principles

Chemical communications (Cambridge, England), 1997 (1), p.131-132

1997

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First principles location of the transition state for formation of dimethyl ether in a zeolite

Chemical communications (Cambridge, England), 1998-11 (22), p.2445-2446

1998

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Contrast mechanism in non-contact AFM on reactive surfaces

Applied surface science, 1998-01, Vol.123-124, p.249-254

1998

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Car–Parrinello methods

Journal of the Chemical Society. Faraday transactions, 1990, Vol.86 (8), p.1221-1226

1990

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Fungal Cellulases

Chemical reviews, 2015-02, Vol.115 (3), p.1308-1448

2015

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Cellulase linkers are optimized based on domain type and function: insights from sequence analysis, biophysical measurements, and molecular simulation

PloS one, 2012-11, Vol.7 (11), p.e48615-e48615

2012

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Binding Site Dynamics and Aromatic–Carbohydrate Interactions in Processive and Non-Processive Family 7 Glycoside Hydrolases

The journal of physical chemistry. B, 2013-05, Vol.117 (17), p.4924-4933

2013

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Glycoside Hydrolase Processivity Is Directly Related to Oligosaccharide Binding Free Energy

Journal of the American Chemical Society, 2013-12, Vol.135 (50), p.18831-18839

2013

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CCR7 Sulfotyrosine Enhances CCL21 Binding

International journal of molecular sciences, 2017-08, Vol.18 (9), p.1857

2017

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Inhibiting the Keap1/Nrf2 Protein‐Protein Interaction with Protein‐Like Polymers

Advanced materials (Weinheim), 2024-05, Vol.36 (21), p.e2311467-n/a

2024

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Pyrogallate‐Based Metal‐Organic Framework with a Two‐Dimensional Secondary Building Unit

Angewandte Chemie International Edition, 2022-12, Vol.61 (49), p.e202213960-n/a

International ed. in English, 2022

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Efficiently Differentiating Agonists and Competitive Antagonists for Weak Allosteric Protein–Ligand Interactions with Linear Response Theory

Development and Validation of the Quantum Mechanical Bespoke Protein Force Field

Harmonic Force Constants for Molecular Mechanics Force Fields via Hessian Matrix Projection

Modeling Molecular Emitters in Organic Light-Emitting Diodes with the Quantum Mechanical Bespoke Force Field

New Insights into the Origin of Visible Light Photocatalytic Activity of Nitrogen-Doped and Oxygen-Deficient Anatase TiO2

Modeling Pair Distribution Functions of Rare-Earth Phosphate Glasses Using Principal Component Analysis

Large-Scale Study of Hydration Environments through Hydration Sites

Does water dope carbon nanotubes?

Spin Filtering and Magneto-Resistive Effect at the Graphene/h‑BN Ribbon Interface

Evidence of Correlated Static Disorder in the Fenna–Matthews–Olson Complex

Dynamical observation of the catalytic activation of methanol in zeolites

Thermodynamics of Catalytic Formation of Dimethyl Ether from Methanol in Acidic Zeolites

Methanol Adsorption in ZeolitesA First-Principles Study

Chemical interactions in noncontact AFM on semiconductor surfaces: Si(111), Si(100) and GaAs(110)

Comparing the acidities of zeolites and SAPOs from first principles

First principles location of the transition state for formation of dimethyl ether in a zeolite

Contrast mechanism in non-contact AFM on reactive surfaces

Car–Parrinello methods

Fungal Cellulases

Cellulase linkers are optimized based on domain type and function: insights from sequence analysis, biophysical measurements, and molecular simulation

Binding Site Dynamics and Aromatic–Carbohydrate Interactions in Processive and Non-Processive Family 7 Glycoside Hydrolases

Glycoside Hydrolase Processivity Is Directly Related to Oligosaccharide Binding Free Energy

CCR7 Sulfotyrosine Enhances CCL21 Binding

Inhibiting the Keap1/Nrf2 Protein‐Protein Interaction with Protein‐Like Polymers

Pyrogallate‐Based Metal‐Organic Framework with a Two‐Dimensional Secondary Building Unit

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