Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by way of a Modern Free Energy Calculation Protocol and Force Field Posted on September 7, 2018January 23, 2025 by Anonymous
Prediction of Accurate Binding Modes Using Combination of Classical and Accelerated Molecular Dynamics and Free-Energy Perturbation Calculations: An Application to Toxicity Studies Posted on July 9, 2018January 23, 2025 by Anonymous
Theoretical predictions on microphase separation in polyurethane: Combinatorial design, synthesis and demonstration of shape memory property. Posted on June 12, 2018December 10, 2024 by Anonymous
Computational design, synthesis, and structure property evaluation of 1,3-Thiazole-based color-tunable multi-heterocyclic small organic fluorophores as multifunctional molecular materials Posted on June 12, 2018December 10, 2024 by Anonymous
Enriching biologically relevant chemical space around 2-aminothiazole template for anticancer drug development Posted on June 12, 2018December 10, 2024 by Anonymous
Fluorophores based on a minimal thienylthiazole core: towards multifunctional materials with solid state red emissions, solvatochromism and AIE behaviour Posted on June 12, 2018December 10, 2024 by Anonymous
Exploring the enantiorecognition mechanism of Cinchona alkaloid-based zwitterionic chiral stationary phases and the basic trans-paroxetine enantiomers Posted on June 7, 2018December 10, 2024 by Anonymous
High throughput evaluation of macrocyclization strategies for conformer stabilization Posted on April 27, 2018December 10, 2024 by Anonymous
Rapid assessment of conformational preferences in biaryl and aryl carbonyl fragments Posted on March 26, 2018December 10, 2024 by Anonymous
Predicting Binding Free Energies of PDE2 Inhibitors. The Difficulties of Protein Conformation Posted on March 23, 2018December 10, 2024 by Anonymous
Light Harvesting by Equally Contributing Mechanisms in a Photosynthetic Antenna Protein Posted on March 13, 2018December 10, 2024 by Anonymous
In silico Predicted Glucose-1-phosphate Uridylyltransferase (GalU) Inhibitors Block a Key Pathway Required for Listeria Virulence Posted on March 13, 2018December 10, 2024 by Anonymous