Author of the publication

Comparison of thermodynamic integration and Bennett's acceptance ratio for calculating relative protein-ligand binding free energies.

, , and . J. Comput. Chem., 34 (12): 1024-1034 (2013)

Please choose a person to relate this publication to

To differ between persons with the same name, the academic degree and the title of an important publication will be displayed. You can also use the button next to the name to display some publications already assigned to the person.

 

Other publications of authors with the same name

Single-step perturbations to calculate free energy differences from unphysical reference states: Limits on size, flexibility, and character., and . J. Comput. Chem., 24 (14): 1730-1739 (2003)Molecular dynamics simulation of configurational ensembles compatible with experimental FRET efficiency data through a restraint on instantaneous FRET efficiencies., and . J. Comput. Chem., 35 (32): 2319-2332 (2014)Net charge changes in the calculation of relative ligand-binding free energies via classical atomistic molecular dynamics simulation., and . J. Comput. Chem., 35 (3): 227-243 (2014)Insights into the Binding Mode of Lipid A to the Anti-lipopolysaccharide Factor ALFPm3 from Penaeus monodon: An In Silico Study through MD Simulations., , , , , , , and . J. Chem. Inf. Model., 63 (8): 2495-2504 (April 2023)Correcting electrostatic artifacts due to net-charge changes in the calculation of ligand binding free energies., , , , and . J. Comput. Chem., 41 (10): 986-999 (2020)Design of a colicin E7 based chimeric zinc-finger nuclease., , , , , and . J. Comput. Aided Mol. Des., 28 (8): 841-850 (2014)An improved nucleic acid parameter set for the GROMOS force field., , , , , , , and . J. Comput. Chem., 26 (7): 725-737 (2005)Molecular dynamics of the immune checkpoint programmed cell death protein I, PD-1: conformational changes of the BC-loop upon binding of the ligand PD-L1 and the monoclonal antibody nivolumab., , and . BMC Bioinform., 21-S (17): 557 (2020)Free-energy calculations of residue mutations in a tripeptide using various methods to overcome inefficient sampling., , and . J. Comput. Chem., 37 (29): 2597-2605 (2016)Modeling of Oligosaccharides within Glycoproteins from Free-Energy Landscapes., and . J. Chem. Inf. Model., 57 (9): 2222-2236 (September 2017)