Prediction of Protein–Ligand Binding Poses via a Combination of Induced Fit Docking and Metadynamics Simulations
Author:
Affiliation:
1. Department of Chemistry, Columbia University, New York, New York 10027, United States
2. Schrödinger, Inc., 120 West 45th Street, New York, New York 10036, United States
Funder
National Institute of General Medical Sciences
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.6b00201
Reference22 articles.
1. Glide: A New Approach for Rapid, Accurate Docking and Scoring. 1. Method and Assessment of Docking Accuracy
2. Glide: A New Approach for Rapid, Accurate Docking and Scoring. 2. Enrichment Factors in Database Screening
3. Protein Flexibility in Ligand Docking and Virtual Screening to Protein Kinases
4. AutoDockFR: Advances in Protein-Ligand Docking with Explicitly Specified Binding Site Flexibility
5. Flexible CDOCKER: Development and application of a pseudo-explicit structure-based docking method within CHARMM
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