CHARMM General Force Field (CGenFF): A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields, Journal of Computational Chemistry September 17, 2015 Continue Reading
Extension of the CHARMM General Force Field to Sulfonyl-Containing Compounds and Its Utility in Biomolecular Simulations, Journal of Computational Chemistry Continue Reading
Automation of the CHARMM General Force Field (CGenFF) I: bond perception and atom typing, Journal of Chemical Information and Modeling Continue Reading
Automation of the CHARMM General Force Field (CGenFF) II: assignment of bonded parameters and partial atomic charges, Journal of Chemical Information and Modeling Continue Reading
Balancing Target Flexibility and Target Denaturation in Computational Fragment-Based Inhibitor Discovery, Journal of Computational Chemistry Continue Reading
Inclusion of Multiple Fragment Types in the Site Identification by Ligand Competitive Saturation (SILCS) Approach, Journal of Chemical Information and Modeling Continue Reading
Site-Specific Fragment Identification Guided by Single-Step Free Energy Perturbation Calculations, Journal of Chemical Theory and Computation Continue Reading