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Acylguanidine Beta Secretase 1 Inhibitors: A Combined Experimental and Free Energy Perturbation Study
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Advancing Drug Discovery through Enhanced Free Energy Calculations
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High throughput evaluation of macrocyclization strategies for conformer stabilization
Sindhikara, et al. Nature, Scientific Reports, 2018, 8 (6585), doi:10.1038/s41598-018-24766-5- Publication
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Predicting Binding Free Energies of PDE2 Inhibitors. The Difficulties of Protein Conformation
P’rez-Benito, et al. Nature, Scientific Reports, 2018, 8 (4883), doi:10.1038/s41598-018-23039-5- Publication
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A New Mixed All-Atom/Coarse-Grained Model: Application to Melittin Aggregation in Aqueous Solution
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Calculating Water Thermodynamics in the Binding Site of Proteins – Applications of WaterMap to Drug Discovery
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A Comparison of Quantum and Molecular Mechanical Methods to Estimate Strain Energy in Drug-like Fragments
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Characterizing the Chemical Space of ERK2 Kinase Inhibitors Using Descriptors Computed from Molecular Dynamics Trajectories
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Free Energy Perturbation Calculations of the Thermodynamics of Protein Side-Chain Mutations
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Prospective Evaluation of Free Energy Calculations for the Prioritization of Cathepsin L Inhibitors
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Relative Binding Free Energy Calculations Applied to Protein Homology Models
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