Published in J Chem Theory Comput on January 30, 2013
The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities. Expert Opin Drug Discov (2015) 1.36
Lead optimization mapper: automating free energy calculations for lead optimization. J Comput Aided Mol Des (2013) 0.94
Overcoming Chemical, Biological, and Computational Challenges in the Development of Inhibitors Targeting Protein-Protein Interactions. Chem Biol (2015) 0.91
Enhanced Monte Carlo Sampling through Replica Exchange with Solute Tempering. J Chem Theory Comput (2014) 0.86
AB-Bind: Antibody binding mutational database for computational affinity predictions. Protein Sci (2015) 0.84
Accurate calculation of mutational effects on the thermodynamics of inhibitor binding to p38α MAP kinase: a combined computational and experimental study. J Chem Theory Comput (2013) 0.82
Molecular dynamics and Monte Carlo simulations for protein-ligand binding and inhibitor design. Biochim Biophys Acta (2014) 0.81
Distinguishing binders from false positives by free energy calculations: fragment screening against the flap site of HIV protease. J Phys Chem B (2014) 0.81
Free Energy Perturbation Calculation of Relative Binding Free energy between Broadly Neutralizing Antibodies and the gp120 Glycoprotein of HIV-1. J Mol Biol (2016) 0.78
How to deal with multiple binding poses in alchemical relative protein-ligand binding free energy calculations. J Chem Theory Comput (2015) 0.78
Binding Energy Distribution Analysis Method: Hamiltonian Replica Exchange with Torsional Flattening for Binding Mode Prediction and Binding Free Energy Estimation. J Chem Theory Comput (2016) 0.78
Predictions of Ligand Selectivity from Absolute Binding Free Energy Calculations. J Am Chem Soc (2017) 0.77
Concerted dynamic motions of an FABP4 model and its ligands revealed by microsecond molecular dynamics simulations. Biochemistry (2014) 0.77
Sensitivity in Binding Free Energies Due to Protein Reorganization. J Chem Theory Comput (2016) 0.76
Antibodyomics: bioinformatics technologies for understanding B-cell immunity to HIV-1. Immunol Rev (2017) 0.76
Combined structure- and ligand-based pharmacophore modeling and molecular dynamics simulation studies to identify selective inhibitors of MMP-8. J Mol Model (2014) 0.76
Biasing Potential Replica Exchange Multisite λ-Dynamics for Efficient Free Energy Calculations. J Chem Theory Comput (2015) 0.75
Predicting the relative binding affinity of mineralocorticoid receptor antagonists by density functional methods. J Comput Aided Mol Des (2015) 0.75
A statistical analysis on the performance of MMPBSA versus absolute binding free energy calculations: bromodomains as a case study. J Chem Inf Model (2017) 0.75