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- Sep 7, 2018
Acylguanidine Beta Secretase 1 Inhibitors: A Combined Experimental and Free Energy Perturbation Study
Ker’nen, et al. J. Chem. Theory Comput., 2017, 13, 1439-1453- Publication
- Mar 23, 2018
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
- Mar 13, 2018
Cheminformatics Analysis of Dynamic WNK-InhibitorInteractions
Kuenemann, et al. Mol. Inf., 2018, Article ASAP, DOI: 10.1002/minf.201700138- Publication
- Aug 28, 2017
Investigating Protein-Peptide Interactions Using the Schr’dinger Computational Suite
Bhachoo, et al. Methods Mol Biol., 2017, 1561, 235-254- Publication
- Jul 13, 2017
A New Mixed All-Atom/Coarse-Grained Model: Application to Melittin Aggregation in Aqueous Solution
Shelley, et al. J. Chem. Theory Comput., 2017, 13 (8), 3881-3897- Publication
- Jun 21, 2017
Calculating Water Thermodynamics in the Binding Site of Proteins – Applications of WaterMap to Drug Discovery
Cappel, et al. Curr Top Med Chem., 2017, 17 (23), 2586-2598- Publication
- May 16, 2017
Characterizing the Chemical Space of ERK2 Kinase Inhibitors Using Descriptors Computed from Molecular Dynamics Trajectories
Ash, et al. J. Chem. Inf. Model., 2017, 57 (6), 1286-1299- Publication
- Mar 29, 2017
Predicting the Effect of Amino Acid Single-Point Mutations on Protein Stability-Large-Scale Validation of MD-Based Relative Free Energy Calculations
Steinbrecher, et al. J. Mol. Biol., 2017, 429 (7), 948-963- Publication
- Dec 12, 2016
Free Energy Perturbation Calculation of Relative Binding Free Energy between Broadly Neutralizing Antibodies and the gp120 Glycoprotein of HIV-1
Clark, et al. J. Mol. Biol., 2016, 16, 30516-2- Publication
- Nov 28, 2016
Relative Binding Free Energy Calculations Applied to Protein Homology Models
Cappel, et al. J. Chem. Inf. Model., 2016, 56 (12), 2388-2400- Publication
- Aug 31, 2016
Predicting Binding Affinities for GPCR Ligands Using Free-Energy Perturbation
Lenselink, et al. ACS Omega, 2016, 1, 293-304- Publication
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Towards Understanding the Unbound State of Drug Compounds: Implications for the Intramolecular Reorganization Energy Upon Binding
Foloppe, et al. Bioorg. Med. Chem., 2016, (16), 30172-9
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