Simon Webb

6PUBLICATIONS
22CO-AUTHORS
Theoretical quantum chemistryCheminformatics and quantitative structure-activity relationshipsProcedural content generationPolymerisation mechanisms
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Publications (6)

|Apr 09, 2025
Computation of Protein-Ligand Binding Free Energies with a Quantum Mechanics-Based Mining Minima Algorithm.

Megan Schlinsog, Tosaporn Sattasathuchana, Peng Xu

|Jul 11, 2024
Rapid, Accurate, Ranking of Protein-Ligand Binding Affinities with VM2, the Second-Generation Mining Minima Method.

Michael K Gilson, Lawrence E Stewart, Michael J Potter

|Jan 16, 2024
Correction to "Combining QM/MM Calculations with Classical Mining Minima to Predict Protein-Ligand Binding Free Energy".

Farzad Molani, Simon Webb, Art E Cho

|Oct 04, 2023
The General Atomic and Molecular Electronic Structure System (GAMESS): Novel Methods on Novel Architectures.

Federico Zahariev, Peng Xu, Bryce M Westheimer

|Apr 20, 2023
Combining QM/MM Calculations with Classical Mining Minima to Predict Protein-Ligand Binding Free Energy.

Farzad Molani, Simon Webb, Art E Cho

|Dec 12, 2022
Capture of activated dioxygen intermediates at the copper-active site of a lytic polysaccharide monooxygenase.

Gabriela C Schröder, William B O'Dell, Simon P Webb

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Frequent Collaborators

2 joint publications

Michael K Gilson

2 joint publications

Emilie Guidez

2 joint publications

Farzad Molani

2 joint publications

Art E Cho