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Publications by Soumendranath Bhakat
Resolving the Problem of Trapped Water in Binding Cavities: Prediction of Host–guest Binding Free Energies in the SAMPL5 Challenge by Funnel Metadynamics
Journal of Computer-Aided Molecular Design
Theoretical Chemistry
Drug Discovery
Computer Science Applications
Physical
Theory and Applications of Covalent Docking in Drug Discovery: Merits and Pitfalls
Molecules
Organic Chemistry
Molecular Medicine
Analytical Chemistry
Theoretical Chemistry
Pharmaceutical Science
Medicine
Drug Discovery
Chemistry
Physical
Related publications
Binding Energies of Excitons Trapped by Ionized Donors in Semiconductors
Physical Review B
Blinded Predictions of Standard Binding Free Energies: Lessons Learned From the SAMPL6 Challenge
Blinded Predictions of Standard Binding Free Energies: Lessons Learned From the SAMPL6 Challenge
Guest Binding Drives Host Redistribution in Libraries of CoII4L4 Cages
Angewandte Chemie - International Edition
Catalysis
Chemistry
Investigation of Hemicryptophane Host-Guest Binding Energies Using High-Pressure Collision-Induced Dissociation in Combination With RRKM Modeling
Journal of the American Society for Mass Spectrometry
Structural Biology
Spectroscopy
A Water-Swap Reaction Coordinate for the Calculation of Absolute Protein–ligand Binding Free Energies
Journal of Chemical Physics
Medicine
Theoretical Chemistry
Astronomy
Physics
Physical
Improving Prediction Accuracy of Binding Free Energies and Poses of HIV Integrase Complexes Using the Binding Energy Distribution Analysis Method With Flattening Potentials
Calculation of Protein-Protein Binding Free Energies Using Umbrella Sampling With Dual Resolution Water Models
Biophysical Journal
Biophysics
Conformational Free Energies of Metabotropic Glutamate Receptor Ligand-Binding Domains
Biophysical Journal
Biophysics
