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Journal of Chemical Theory and Computation|September 8, 2021
Using a Coarse-Grained Modeling Framework to Identify Oligomeric Motifs with Tunable Secondary StructureChristopher C Walker, Garrett A Meek, Theodore L Fobe, et al.Journal of Chemical Theory and Computation|September 30, 2022
Folding Coarse-Grained Oligomer Models with PyRosettaTheodore L Fobe, Christopher C Walker, Garrett A Meek, et al.Organic Letters|June 2, 2021
Potential Foldamers Based on an ortho-Terphenyl Amino AcidAdam F Kleman, Deseree L Dufek, Theodore L Fobe, et al.Journal of Chemical Information and Modeling|January 30, 2019
Cys.sqlite: A Structured-Information Approach to the Comprehensive Analysis of Cysteine Disulfide Bonds in the Protein DatabankTheodore L Fobe, Andrei Kazakov, Demian RiccardiMethods in Molecular Biology (Clifton, N.J.)|December 21, 2011
Best practices in free energy calculations for drug designMichael R ShirtsJournal of Chemical Theory and Computation|November 21, 2015
Simple Quantitative Tests to Validate Sampling from Thermodynamic EnsemblesMichael R ShirtsThe Journal of Chemical Physics|November 17, 2016
The best of both Reps-Diabatized Gaussians on adiabatic surfacesGarrett A Meek, Benjamin G LevineThe Journal of Chemical Physics|May 16, 2016
Wave function continuity and the diagonal Born-Oppenheimer correction at conical intersectionsGarrett A Meek, Benjamin G LevineThe Journal of Physical Chemistry Letters|August 18, 2015
Evaluation of the Time-Derivative Coupling for Accurate Electronic State Transition Probabilities from Numerical SimulationsGarrett A Meek, Benjamin G LevineThe Journal of Chemical Physics|April 26, 2013
Multistate reweighting and configuration mapping together accelerate the efficiency of thermodynamic calculations as a function of molecular geometry by orders of magnitudeHimanshu Paliwal, Michael R ShirtsPageof 12