IBBR Publications

Found 8 results
Filters: Author is Lin, Fang-Yu  [Clear All Filters]
2020
Lin F-Y, Huang J, Pandey P, Rupakheti C, Li J, Roux B, Mackerell AD. Further Optimization and Validation of the Classical Drude Polarizable Protein Force Field. J Chem Theory Comput. 2020 .
2019
Lin F-Y, Mackerell AD. Force Fields for Small Molecules. Methods Mol Biol. 2019 ;2022:21-54.
Lin F-Y, Mackerell AD. Improved Modeling of Cation-π and Anion-Ring Interactions Using the Drude Polarizable Empirical Force Field for Proteins. J Comput Chem. 2019 .
2018
Aleksandrov A, Lin F-Y, Roux B, Mackerell AD. Combining the polarizable Drude force field with a continuum electrostatic Poisson-Boltzmann implicit solvation model. J Comput Chem. 2018 .
Lin F-Y, Mackerell AD. Improved Modeling of Halogenated Ligand-Protein Interactions using the Drude Polarizable and CHARMM Additive Empirical Force Fields. J Chem Inf Model. 2018 .
2017
Lin F-Y, Mackerell AD. Do Halogen-Hydrogen Bond Donor Interactions Dominate the Favorable Contribution of Halogens to Ligand-Protein Binding?. J Phys Chem B. 2017 ;121(28):6813-6821.
Small MC, Aytenfisu AH, Lin F-Y, He X, Mackerell AD. Drude polarizable force field for aliphatic ketones and aldehydes, and their associated acyclic carbohydrates. J Comput Aided Mol Des. 2017 ;31(4):349-363.
2016
Gutiérrez ISoteras, Lin F-Y, Vanommeslaeghe K, Lemkul JA, Armacost KA, Brooks CL, Mackerell AD. Parametrization of halogen bonds in the CHARMM general force field: Improved treatment of ligand-protein interactions. Bioorg Med Chem. 2016 ;24(20):4812-4825.