DT
Publications
- A physically motivated sparse cubature scheme with applications to molecular density-functional theory
- Alternative Ornstein-Zernike models from the homogeneous electron liquid for density functional theory calculations
- Numerical integration of exchange-correlation energies and potentials using transformed sparse grids
- Crowdsourcing and open innovation in drug discovery: recent contributions and future directions
- Electron correlation energy in confined two-electron systems
- Comparison of several molecular docking programs: pose prediction and virtual screening accuracy.
- Electron correlation in a hard spherical external potential: Wigner molecule formation and hybridization
- Crowd computing: using competitive dynamics to develop and refine highly predictive models.
- Free Energy Methods in Drug Discovery: Who We Are, Where We Are, and Where We Are Going
- Information theory and Wigner crystallization: A model perspective
- Two interacting electrons in a spherical box: An exact diagonalization study
- Crowdsourcing in pharma: a strategic framework.
- CONFIRM: connecting fragments found in receptor molecules.
- Investigation of MM-PBSA rescoring of docking poses.
- Lead optimization via high-throughput molecular docking
- Three, four and five interacting electrons in a spherical box: an exact diagonalization study extended
- Erratum: Two interacting electrons in a spherical box: An exact diagonalization study (Physical Review B (2002) 66 (235118))
- Two interacting electrons in a spherical box: An exact diagonalization study
- An introduction to quantum chemistry
- Competitive data science: a tale of two web services
- HETEROARYL NITRILE COMPOUNDS USEFUL AS INHIBITORS OF CATHEPSIN-S
- The Superformula and model quantum systems as tools for learning
- Thinking inside the box: Novel linear scaling algorithm for Coulomb potential evaluation
- A confined noninteracting many electron system: Accurate corrections to a statistical model
- Free Energy Methods in Drug Discovery: Current State and Future Directions
- Serendipity in research and development: The promise of putting into place patterns for paying attention
- An information‐theoretic approach to basis‐set fitting of electron densities and other non‐negative functions
- Quantum mechanics/molecular mechanics strategies for docking pose refinement: distinguishing between binders and decoys in cytochrome C peroxidase.
- GARD: a Generally Applicable Replacement for RMSD.
- Lead optimization via high-throughput molecular docking.
- A comparison of Hartree-Fock and exact diagonalization solutions for a model two-electron system.