Sheenam Khuttan

1. Relative Binding Free Energy Calculations for Ligands with Diverse Scaffolds with the Alchemical Transfer Method
   2021/07/12 by Solmaz Azimi, Azimi, Solmaz, Sheenam Khuttan +7 · 2 citations
   Biochemistry, Genetics and Molecular Biology · Computer Science · Engineering · #Chemical Physics (physics.chem-ph) #Computational Drug Discovery Methods #DNA and Nucleic Acid Chemistry #FOS: Physical sciences #Molecular Junctions and Nanostructures
2. What to Make of Zero: Resolving the Statistical Noise from Conformational Reorganization in Alchemical Binding Free Energy Estimates with Metadynamics Sampling
   2023/10/22 by Sheenam Khuttan, Emilio Gallicchio, Khuttan, Sheenam +1 · 1 citation
   Biochemistry, Genetics and Molecular Biology · Computer Science · Materials Science · #Chemical Physics (physics.chem-ph) #Computational Drug Discovery Methods #FOS: Physical sciences #Machine Learning in Materials Science #Protein Structure and Dynamics