C&EN

Improving the Efficiency of Ligand-Binding Protein Design with Molecular Dynamics Simulations

Department of Chemistry and Biochemistry and National Biomedical Computation Resource, University of California, San Diego, La Jolla, California 92093, United States Article Views are the ...
C&EN

Binding Energy Distribution Analysis Method: Hamiltonian Replica Exchange with Torsional Flattening for Binding Mode Prediction and Binding Free Energy Estimation

† Department of Chemistry and ‡ Center for Biophysics and Computational Biology and Institute for Computational Molecular Science, Temple University, Philadelphia, Pennsylvania 19122, United States ¶ ...