- Publication
- Sep 9, 2020
Toward in vivo-relevant hERG safety assessment and mitigation strategies based on relationships between non-equilibrium blocker binding, three-dimensional channel-blocker interactions, dynamic occupancy, dynamic exposure, and cellular arrhythmia
Wan, et al. BioRxiv, 2020, Preprint, XXX-XXX- 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
- Jun 15, 2017
A Comparison of Quantum and Molecular Mechanical Methods to Estimate Strain Energy in Drug-like Fragments
Sellers, et al. J. Chem. Inf. Model., 2017, 57 (6), 1265-1275- Publication
- Apr 13, 2016
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- Publication
- Sep 8, 2015
Molecular Modeling of Bifunctional Chelate Peptide Conjugates. 1. Copper and Indium Parameters for the AMBER Force Field
Reichert, et al. Inorg. Chem., 2001, 40, 5223-5230- Publication
- Sep 8, 2015
Accurate Calculations of Ligand Binding Free Energies: Chiral Separation with Enantioselective Receptors
Hayes, et al. J. Phys. Chem. A, 2004, 108, 3572-3580- Publication
- Sep 8, 2015
Reproducing the Conformations of Protein-bound Ligands: A Critical Evaluation of Several Popular Conformational Searching Tools
Bostrom, et al. J. Comput.-Aided Mol. Des., 2001, 15, 1137-1152- Publication
- Sep 8, 2015
Chemosensors for the Marine Toxin Saxitoxin
Gawley, et al. J. Am. Chem. Soc., 2002, 124, 13448-13453- Publication
- Sep 8, 2015
Application of the Frozen Atom Approximation to the GB/SA Continuum Model for Solvation Free Energy
Guvench, et al. J. Comput. Chem., 2002, 23, 214-221- Publication
- Sep 8, 2015
Toward Computing Relative Configurations: 16-epi-Latrunculin B, a New Stereoisomer of the Actin Polymerization Inhibitor Latrunculin B
Hoye, et al. J. Am. Chem. Soc., 2002, 124, 7405-7410- Publication
- Sep 8, 2015
Molecular Mechanics Calculations as Predictors of Enantioselectivity for Chiral Nucleophile Catalyzed Reactions
Taggi, et al. Tetrahedron, 2002, 58, 8351-8356- Publication
- Sep 8, 2015
Design of Novel N-(2,4-Dioxo-1,2,3,4-tetrahydro-thieno[3,2-d]pyrimidin-7-yl)-guanidines as Thymidine Phosphorylase Inhibitors, and Flexible Docking to a Homology Model
Price, et al. Bioorganic & Medicinal Chem. Lett., 2003, 13, 107-110Case Studies
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