David Calkins
J. Comput. Aided Mol. Des. · 2010
A researcher in the Science corpus: 1 paper; trusts 5 researchers and is trusted by 0 researchers here, as inferred from the citation graph.
Whom David Calkins trusts overall
Their strongest outbound trust, strongest first, inferred from their citations.
Papers from David Calkins's perspective
Ordered by how strongly the researchers David Calkins trusts endorse each paper. Same corpus, a different order for every researcher.
- Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions. (Journal of Chemical Theory and Computation)
- Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements (Journal of Molecular Modeling)
- Performance of B3LYP Density Functional Methods for a Large Set of Organic Molecules. (Journal of Chemical Theory and Computation)
- Epik: a software program for pKa prediction and protonation state generation for drug-like molecules (J. Comput. Aided Mol. Des.)
- Targeting cancer with small molecule kinase inhibitors (Nature Reviews. Cancer)
- The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic…
- Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions. (Journal of Chemical Theory and Computation)
- Scalable molecular dynamics with NAMD
- Automation of the CHARMM General Force Field (CGenFF) II: Assignment of bonded parameters and partial atomic charges
- Improved Peptide and Protein Torsional Energetics with the OPLS-AA Force Field (Journal of Chemical Theory and Computation)