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AF2Complex predicts direct physical interactions in multimeric proteins with deep learning

Nature communications, 2022-04, Vol.13 (1), p.1744-13, Article 1744

2022

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Targeted isolation and cultivation of uncultivated bacteria by reverse genomics

Nature biotechnology, 2019-11, Vol.37 (11), p.1314-1321

2019

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The Genetic Basis for Bacterial Mercury Methylation

Science (American Association for the Advancement of Science), 2013-03, Vol.339 (6125), p.1332-1335

2013

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Conformational restriction shapes the inhibition of a multidrug efflux adaptor protein

Nature communications, 2023-07, Vol.14 (1), p.3900-3900, Article 3900

2023

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HLA-Clus: HLA class I clustering based on 3D structure

BMC bioinformatics, 2023-05, Vol.24 (1), p.189-189, Article 189

2023

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Machine Learning Reveals the Critical Interactions for SARS-CoV‑2 Spike Protein Binding to ACE2

The journal of physical chemistry letters, 2021-06, Vol.12 (23), p.5494-5502

2021

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Direct visualization of critical hydrogen atoms in a pyridoxal 5'-phosphate enzyme

Nature communications, 2017-10, Vol.8 (1), p.955-9, Article 955

2017

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Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease

Chemical science (Cambridge), 2021-01, Vol.12 (4), p.1513-1527

2021

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Development of CHARMM-Compatible Force-Field Parameters for Cobalamin and Related Cofactors from Quantum Mechanical Calculations

Journal of chemical theory and computation, 2018-02, Vol.14 (2), p.784-798

2018

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Mutant alcohol dehydrogenase leads to improved ethanol tolerance in Clostridium thermocellum

Proceedings of the National Academy of Sciences - PNAS, 2011-08, Vol.108 (33), p.13752-13757

2011

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Emerging investigator series: methylmercury speciation and dimethylmercury production in sulfidic solutions

Environmental science--processes & impacts, 2018-01, Vol.20 (4), p.584-594

2018

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Radical Coupling Reactions in Lignin Synthesis: A Density Functional Theory Study

The journal of physical chemistry. B, 2012-04, Vol.116 (16), p.4760-4768

2012

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Property space mapping of Pseudomonas aeruginosa permeability to small molecules

Scientific reports, 2022-05, Vol.12 (1), p.8220-8220, Article 8220

2022

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Direct determination of protonation states and visualization of hydrogen bonding in a glycoside hydrolase with neutron crystallography

Proceedings of the National Academy of Sciences - PNAS, 2015-10, Vol.112 (40), p.12384-12389

2015

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Long-Range Electrostatics-Induced Two-Proton Transfer Captured by Neutron Crystallography in an Enzyme Catalytic Site

Angewandte Chemie (International ed.), 2016-04, Vol.55 (16), p.4924-4927

International ed. in English, 2016

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Author Correction: Property space mapping of Pseudomonas aeruginosa permeability to small molecules

Scientific reports, 2023-06, Vol.13 (1), p.8918-8918, Article 8918

2023

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How to Discover Antiviral Drugs Quickly

The New England journal of medicine, 2020-06, Vol.382 (23), p.2261-2264

2020

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Cluster-Continuum Calculations of Hydration Free Energies of Anions and Group 12 Divalent Cations

Journal of chemical theory and computation, 2013-01, Vol.9 (1), p.555-569

2013

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Quantum mechanics/molecular mechanics minimum free-energy path for accurate reaction energetics in solution and enzymes: sequential sampling and optimization on the potential of mean force surface

The Journal of chemical physics, 2008-01, Vol.128 (3), p.034105-034105

2008

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L-Arabinose Binding, Isomerization, and Epimerization by D-Xylose Isomerase: X-Ray/Neutron Crystallographic and Molecular Simulation Study

Structure (London), 2014-09, Vol.22 (9), p.1287-1300

2014

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Exceptional response and multisystem autoimmune-like toxicities associated with the same T cell clone in a patient with uveal melanoma treated with immune checkpoint inhibitors

Journal for immunotherapy of cancer, 2019-03, Vol.7 (1), p.61-61, Article 61

2019

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Quantum Chemical Calculation of p Kas of Environmentally Relevant Functional Groups: Carboxylic Acids, Amines, and Thiols in Aqueous Solution

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-05, Vol.122 (17), p.4366-4374

2018

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Core cysteine residues in the Plasminogen-Apple-Nematode (PAN) domain are critical for HGF/c-MET signaling

Communications biology, 2022-07, Vol.5 (1), p.646-646, Article 646

2022

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HLA Class I Supertype Classification Based on Structural Similarity

The Journal of immunology (1950), 2023-01, Vol.210 (1), p.103-114

2023

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Molecular Dynamics Simulation of the Structures, Dynamics, and Aggregation of Dissolved Organic Matter

Environmental science & technology, 2020-11, Vol.54 (21), p.13527-13537

2020

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AF2Complex predicts direct physical interactions in multimeric proteins with deep learning

Targeted isolation and cultivation of uncultivated bacteria by reverse genomics

The Genetic Basis for Bacterial Mercury Methylation

Conformational restriction shapes the inhibition of a multidrug efflux adaptor protein

HLA-Clus: HLA class I clustering based on 3D structure

Machine Learning Reveals the Critical Interactions for SARS-CoV‑2 Spike Protein Binding to ACE2

Direct visualization of critical hydrogen atoms in a pyridoxal 5'-phosphate enzyme

Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease

Development of CHARMM-Compatible Force-Field Parameters for Cobalamin and Related Cofactors from Quantum Mechanical Calculations

Mutant alcohol dehydrogenase leads to improved ethanol tolerance in Clostridium thermocellum

Emerging investigator series: methylmercury speciation and dimethylmercury production in sulfidic solutions

Radical Coupling Reactions in Lignin Synthesis: A Density Functional Theory Study

Property space mapping of Pseudomonas aeruginosa permeability to small molecules

Direct determination of protonation states and visualization of hydrogen bonding in a glycoside hydrolase with neutron crystallography

Long-Range Electrostatics-Induced Two-Proton Transfer Captured by Neutron Crystallography in an Enzyme Catalytic Site

Author Correction: Property space mapping of Pseudomonas aeruginosa permeability to small molecules

How to Discover Antiviral Drugs Quickly

Cluster-Continuum Calculations of Hydration Free Energies of Anions and Group 12 Divalent Cations

Quantum mechanics/molecular mechanics minimum free-energy path for accurate reaction energetics in solution and enzymes: sequential sampling and optimization on the potential of mean force surface

L-Arabinose Binding, Isomerization, and Epimerization by D-Xylose Isomerase: X-Ray/Neutron Crystallographic and Molecular Simulation Study

Exceptional response and multisystem autoimmune-like toxicities associated with the same T cell clone in a patient with uveal melanoma treated with immune checkpoint inhibitors

Quantum Chemical Calculation of p Kas of Environmentally Relevant Functional Groups: Carboxylic Acids, Amines, and Thiols in Aqueous Solution

Core cysteine residues in the Plasminogen-Apple-Nematode (PAN) domain are critical for HGF/c-MET signaling

HLA Class I Supertype Classification Based on Structural Similarity

Molecular Dynamics Simulation of the Structures, Dynamics, and Aggregation of Dissolved Organic Matter

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