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Biological and Medicinal Chemistry

Working Paper

Detection of Putative Ligand Dissociation Pathways in Proteins using Site-Identification by Ligand Competitive Saturation

Wenbo Yu, David Weber, Alex MacKerell

Version 1 posted 07 October 2024

89

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Biological and Medicinal Chemistry

Working Paper

The Minimum Information about a Tailoring Enzyme/Maturase data standard for capturing natural product biosynthesis

Mitja M. Zdouc, David Meijer, Friederike Biermann, Jonathan Holme, Aleksandra Korenskaia, Annette Lien, Nico L. L. Louwen, Jorge C. Navarro-Muñoz, Giang-Son Nguyen, Adriano Rutz, Anastasia Sveshnikova, Judith Szenei, Barbara Terlouw, Rosina Torres Ortega, Marc Feuermann, Alan J. Bridge, Justin J. J. van der Hooft, Tilmann Weber, Nadine Ziemert, Kai Blin, Marnix H. Medema

Version 1 posted 09 April 2024

598

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1

Citations

Theoretical and Computational Chemistry

Working Paper

An Integrated Covalent Drug Design Workflow using Site-Identification by Ligand Competitive Saturation

Wenbo Yu, David J. Weber, Alexander D. MacKerell

Version 1 posted 28 February 2023

550

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Organic Chemistry

Working Paper

Targeted Activation in Localized Protein Environments via Deep Red Photoredox Catalysis

Nicholas Tay, Keun Ah Ryu, John Weber, Aleksandra Olow, David Reichman, Rob Oslund, Olugbeminiyi Fadeyi, Tomislav Rovis

Version 1 posted 04 October 2021

2,202

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4

Citations

Polymer Science

Working Paper

Melt-Polymerization of Acrylamide Initiated by Nucleophiles: A Route Towards Highly Branched and Amorphous Polyamide 3

David Edinger, Hansjörg Weber, Ema Žagar, David Pahovnik, Christian Slugovc

Version 1 posted 25 November 2020

392

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Theoretical and Computational Chemistry

Review

On the potentially transformative role of auxiliary-field quantum Monte Carlo in quantum chemistry: A highly accurate method for transition metals and beyond

James Shee, John Weber, David Reichman, Richard Friesner, Shiwei Zhang

Version 1 posted 04 November 2022

712

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Theoretical and Computational Chemistry

Working Paper

Calculation of Metallocene Ionization Potentials via Auxiliary Field Quantum Monte Carlo: Towards Benchmark Quantum Chemistry for Transition Metals

Benjamin Rudshteyn, John L. Weber, Dilek Coskun, Pierre A. Devlaminck, Shiwei Zhang, David R. Reichman, James Shee, Richard A. Friesner

Version 3 posted 31 January 2022

1,113

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Theoretical and Computational Chemistry

Working Paper

In-Silico Prediction of Annihilators for Triplet Fusion Upconversion via Auxiliary-Field Quantum Monte Carlo

John Weber, Emily Churchill, Evan J. Arthur, Andrew Pun, Shiwei Zhang, Richard Friesner, Luis Campos, David R. Reichman, James Shee

Version 1 posted 16 June 2020

629

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8 results in David Weber in Authors: David Weber

Detection of Putative Ligand Dissociation Pathways in Proteins using Site-Identification by Ligand Competitive Saturation

The Minimum Information about a Tailoring Enzyme/Maturase data standard for capturing natural product biosynthesis

An Integrated Covalent Drug Design Workflow using Site-Identification by Ligand Competitive Saturation

Targeted Activation in Localized Protein Environments via Deep Red Photoredox Catalysis

Melt-Polymerization of Acrylamide Initiated by Nucleophiles: A Route Towards Highly Branched and Amorphous Polyamide 3

On the potentially transformative role of auxiliary-field quantum Monte Carlo in quantum chemistry: A highly accurate method for transition metals and beyond

Calculation of Metallocene Ionization Potentials via Auxiliary Field Quantum Monte Carlo: Towards Benchmark Quantum Chemistry for Transition Metals

In-Silico Prediction of Annihilators for Triplet Fusion Upconversion via Auxiliary-Field Quantum Monte Carlo

8 results in Authors: David Weber