Holger Gohlke

The Amber biomolecular simulation programs

David A. Case, Thomas E. Cheatham, Tom Darden et al. · Journal of Computational Chemistry · 2005 · 9.4K citations · Full text

<i>MMPBSA.py</i>: An Efficient Program for End-State Free Energy Calculations

Bill R. Miller, T. Dwight McGee, Jason Swails et al. · Journal of Chemical Theory and Computation · 2012 · 4.3K citations

AmberTools

David A. Case, Hasan Metin Aktulga, Kellon Belfon et al. · Journal of Chemical Information and Modeling · 2023 · 1.5K citations · Full text

Molecular Diversity, Engineering, Newer Features +11

Insights into Protein–Protein Binding by Binding Free Energy Calculation and Free Energy Decomposition for the Ras–Raf and Ras–RalGDS Complexes

Holger Gohlke, Christina Kiel, David A. Case · Journal of Molecular Biology · 2003 · 1.2K citations

Protein Chemistry, Biochemistry, Natural Sciences +6

Knowledge-based scoring function to predict protein-ligand interactions

Holger Gohlke, Manfred Hendlich, G. Klebe · Journal of Molecular Biology · 2000 · 1.1K citations

Engineering, Interactomics, Medicine +9