Ken Borrelli

Prediction of Protein–Ligand Binding Poses via a Combination of Induced Fit Docking and Metadynamics Simulations

Anthony J. Clark, Pratyush Tiwary, Ken Borrelli et al. · Journal of Chemical Theory and Computation · 2016 · 239 citations

Engineering, Molecular Biology, Ligand Docking +18

Improving Accuracy, Diversity, and Speed with Prime Macrocycle Conformational Sampling

Dan Sindhikara, Steven A. Spronk, Tyler Day et al. · Journal of Chemical Information and Modeling · 2017 · 110 citations

Crystal Structure, Structural Bioinformatics, Biomolecular Structure Prediction +19

High throughput evaluation of macrocyclization strategies for conformer stabilization

Dan Sindhikara, Ken Borrelli · Scientific Reports · 2018 · 32 citations · Full text

Combinatorial Chemistry, Engineering, Molecular Biology +18

A Reliable and Accurate Solution to the Induced Fit Docking Problem for Protein-Ligand Binding

Edward B. Miller, Robert C. Murphy, Dan Sindhikara et al. · 2020 · 15 citations · Full text

Drug Target, Engineering, Protein Assembly +18

Quantitatively Accounting for Protein Reorganization in Computer-Aided Drug Design

Mikolai Fajer, Ken Borrelli, Robert Abel et al. · Journal of Chemical Theory and Computation · 2023 · 15 citations

Alternative Holo Conformations, Biomolecular Structure Prediction, Protein Folding +15