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Biochemistry|March 7, 2007
Reconciling the solution and X-ray structures of the villin headpiece helical subdomain: molecular dynamics simulations and double mutant cycles reveal a stabilizing cation-pi interactionLauren Wickstrom, Yuan Bi, Viktor Hornak, et al.The Journal of Physical Chemistry. B|January 30, 2007
Secondary structure bias in generalized Born solvent models: comparison of conformational ensembles and free energy of solvent polarization from explicit and implicit solvationDaniel R Roe, Asim Okur, Lauren Wickstrom, et al.Biophysical Journal|September 3, 2020
Exploring the Free-Energy Landscape and Thermodynamics of Protein-Protein AssociationCeline Tse, Lauren Wickstrom, Mamuka Kvaratskhelia, et al.Journal of Molecular Biology|June 27, 2006
The unfolded state of the villin headpiece helical subdomain: computational studies of the role of locally stabilized structureLauren Wickstrom, Asim Okur, Kun Song, et al.Journal of Chemical Theory and Computation|December 3, 2015
Improved Efficiency of Replica Exchange Simulations through Use of a Hybrid Explicit/Implicit Solvation ModelAsim Okur, Lauren Wickstrom, Melinda Layten, et al.Journal of Chemical Theory and Computation|November 18, 2015
ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SBJames A Maier, Carmenza Martinez, Koushik Kasavajhala, et al.Molecules (Basel, Switzerland)|April 24, 2019
Ligand Selectivity in the Recognition of Protoberberine Alkaloids by Hybrid-2 Human Telomeric G-Quadruplex: Binding Free Energy Calculation, Fluorescence Binding, and NMR ExperimentsNanjie Deng, Junchao Xia, Lauren Wickstrom, et al.Journal of Chemical Theory and Computation|April 8, 2021
Thermodynamic Decomposition of Solvation Free Energies with Particle Mesh Ewald and Long-Range Lennard-Jones Interactions in Grid Inhomogeneous Solvation TheoryLieyang Chen, Anthony Cruz, Daniel R Roe, et al.Plos One|October 1, 2019
Inclusion of enclosed hydration effects in the binding free energy estimation of dopamine D3 receptor complexesRajat Kumar Pal, Satishkumar Gadhiya, Steven Ramsey, et al.ACS Medicinal Chemistry Letters|October 23, 2018
New Dopamine D3-Selective Receptor Ligands Containing a 6-Methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol MotifSatishkumar Gadhiya, Pierpaolo Cordone, Rajat K Pal, et al.Pageof 3