Bernd Kuhn

1. Calculating Structures and Free Energies of Complex Molecules: Combining Molecular Mechanics and Continuum Models
   2000/10/04 by Peter A. Kollman, Irina Massova, Carolina Reyes +14 · 57 citations
   Biochemistry, Genetics and Molecular Biology · #Protein Structure and Dynamics #RNA and protein synthesis mechanisms #DNA and Nucleic Acid Chemistry
2. D3R Grand Challenge 2: blind prediction of protein–ligand poses, affinity rankings, and relative binding free energies
   2017/12/04 by Zied Gaieb, Shuai Liu, Symon Gathiaka +12 · 4 citations
   Computer Science · Biochemistry, Genetics and Molecular Biology · Materials Science · #Computational Drug Discovery Methods #Protein Structure and Dynamics #Enzyme Structure and Function
3. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios
   2022/09/25 by Andreas Tosstorff, M.G. Rudolph, Markus G. Rudolph +8 · 2 citations
   Biochemistry, Genetics and Molecular Biology · Computer Science · Medicine · #Computational Drug Discovery Methods #Microbial Natural Products and Biosynthesis #Protein Structure and Dynamics