Simon Webb
Appearances
- DateAugust 23, 2021The mining minima algorithm for computing binding free energies has provided good correlations with experiment for a range of protein-ligand systems, along with enhanced computational throughput…
Presenter
Professor, U. C. San DiegoSpeakers
Iowa State UniversityUniversity of Colorado Denver - DateMarch 23, 2022To improve accuracy for calculations of host-guest binding properties, Verachem’s classical force-field-based free energy prediction (VM2) methods have been integrated with quantum energy potentials…
Presenter
Speakers
- DateMarch 23, 2022To improve accuracy for calculations of host-guest binding properties, Verachem’s classical force-field-based free energy prediction (VM2) methods have been integrated with quantum energy potentials…
Presenter
Speakers
- DateAugust 15, 2023The Mining Minima algorithm is an end-point method of estimating binding free energies that is based on rigorous statistical thermodynamic theory…
Presenter
Professor, U. C. San Diego - DateMarch 25, 2025VeraChem’s software package VM2, uses the second-generation mining minima statistical mechanics method to calculate protein-ligand binding free energies…
Presenter
Co-Authors
- DateAugust 19, 2025VeraChem’s software package, VM2, uses the second-generation mining minima statistical mechanics method to calculate protein-ligand binding free energies…
Presenter
Professor, U. C. San DiegoCo-Authors