Katrina W. Lexa

发表

CSAR Benchmark Exercise of 2010: Selection of the Protein–Ligand Complexes

Richard D. Smith, Heather A. Carlson, Shaomeng Wang, 2011, J. Chem. Inf. Model..

Parameter Choice Matters: Validating Probe Parameters for Use in Mixed-Solvent Simulations

Heather A. Carlson, Garrett B. Goh, Katrina W. Lexa, 2014, J. Chem. Inf. Model..

Improving Protocols for Protein Mapping through Proper Comparison to Crystallography Data

Heather A. Carlson, Katrina W. Lexa, H. Carlson, 2013, J. Chem. Inf. Model..

Correction to CSAR Benchmark Exercise of 2010: Selection of the Protein–Ligand Complexes

Richard D. Smith, Heather A. Carlson, Shaomeng Wang, 2011, J. Chem. Inf. Model..

Ramachandran‐type plots for glycosidic linkages: Examples from molecular dynamic simulations using the Glycam06 force field

Karl N. Kirschner, George C. Shields, Katrina W. Lexa, 2009, J. Comput. Chem..

Identifying binding hot spots on protein surfaces by mixed‐solvent molecular dynamics: HIV‐1 protease as a test case

Katrina W. Lexa, H. Carlson, Phani Ghanakota, 2016, Biopolymers.

The search for low energy conformational families of small peptides: Searching for active conformations of small peptides in the absence of a known receptor

Katrina W. Lexa, Jaime G. Skiba, Amanda M. Salisburg, 2007 .

A Structure-Based Model for Predicting Serum Albumin Binding

Matthew P. Jacobson, Katrina W. Lexa, Elena Dolghih, 2014, PloS one.

Beyond cyclosporine A: conformation-dependent passive membrane permeabilities of cyclic peptide natural products.

Matthew P. Jacobson, Katrina W. Lexa, R. Scott Lokey, 2015, Future medicinal chemistry.

Full protein flexibility is essential for proper hot-spot mapping.

Katrina W Lexa, Heather A Carlson, Katrina W. Lexa, 2011, Journal of the American Chemical Society.

Application of Machine Learning and Reaction Optimization for the Iterative Improvement of Enantioselectivity of Cinchona-Derived Phase Transfer Catalysts

Katrina W. Lexa, Rebecca T. Ruck, R. Sheridan, 2021, Organic Process Research & Development.

A rational pre-catalyst design for bis-phosphine mono-oxide palladium catalyzed reactions

Katrina W. Lexa, Rebecca T. Ruck, S. Ren, 2017, Chemical science.

Mechanistic Study of the Gas-Phase In-Source Hofmann Elimination of Doubly Quaternized Cinchona-Alkaloid Based Phase-Transfer Catalysts by (+)-Electrospray Ionization/Tandem Mass Spectrometry

Katrina W. Lexa, E. Sherer, Li-Kang Zhang, 2017, Journal of The American Society for Mass Spectrometry.

Application of Machine Learning and Reaction Optimization for the Iterative Improvement of Enantioselectivity of Cinchona-Derived Phase Transfer Catalysts

Katrina W. Lexa, Rebecca T. Ruck, R. Sheridan, 2021, Organic Process Research & Development.

A chemoenzymatic strategy for site-selective functionalization of native peptides and proteins

Katrina W. Lexa, Paul N. Devine, W. Schafer, 2022, Science.

Rescue of a lysosomal storage disorder caused by Grn loss of function with a brain penetrant progranulin biologic

Katrina W. Lexa, B. Boeve, H. Rosen, 2021, Cell.

Ticks Resist Skin Commensals with Immune Factor of Bacterial Origin

Katrina W. Lexa, W. Vollmer, Seemay Chou, 2020, Cell.

Immune factor of bacterial origin protects ticks against host skin microbes

Katrina W. Lexa, W. Vollmer, Seemay Chou, 2020, bioRxiv.

Binding to the open conformation of HIV‐1 protease

Katrina W. Lexa, H. Carlson, 2011, Proteins.

Asymmetric Hydrogen Bonding Catalysis for the Synthesis of Dihydroquinazoline-Containing Antiviral, Letermovir.

Katrina W. Lexa, Rebecca T. Ruck, G. Humphrey, 2017, Journal of the American Chemical Society.

Probing the Physicochemical Boundaries of Cell Permeability and Oral Bioavailability in Lipophilic Macrocycles Inspired by Natural Products.

Matthew P Jacobson, Katrina W Lexa, Katrina W. Lexa, 2015, Journal of medicinal chemistry.

Unusual (+/-)-electrospray ionization induced fragmentation: Structural elucidation of an in-process synthetic intermediate of doravirine (MK-1439) using liquid chromatography/high-resolution tandem mass spectrometry and two-dimensional nuclear magnetic resonance.

Katrina W. Lexa, Timothy J. Wright, Li-Kang Zhang, 2017, Rapid communications in mass spectrometry : RCM.

Structure-Activity Relationship and Molecular Mechanics Reveal the Importance of Ring Entropy in the Biosynthesis and Activity of a Natural Product.

Matthew P Jacobson, Katrina W Lexa, Katrina W. Lexa, 2017, Journal of the American Chemical Society.

"Site and Mutation"-Specific Predictions Enable Minimal Directed Evolution Libraries.

Katrina W. Lexa, S. Govindarajan, K. Hiraga, 2018, ACS synthetic biology.

Protein flexibility in docking and surface mapping

Katrina W Lexa, Heather A Carlson, Katrina W. Lexa, 2012, Quarterly Reviews of Biophysics.

Discovery of Potent and Selective Dual Leucine Zipper Kinase/Leucine Zipper-Bearing Kinase Inhibitors with Neuroprotective Properties in In Vitro and In Vivo Models of Amyotrophic Lateral Sclerosis.

Katrina W. Lexa, K. Scearce-Levie, T. Miyamoto, 2022, Journal of medicinal chemistry.

Combining traditional 2D and modern physical organic-derived descriptors to predict enhanced enantioselectivity for the key aza-Michael conjugate addition in the synthesis of Prevymis™ (letermovir)† †Electronic supplementary information (ESI) available: Experimental details, computational details an

Katrina W. Lexa, Rebecca T. Ruck, E. Sherer, 2018, Chemical science.

Structure of a peptidoglycan amidase effector targeted to Gram-negative bacteria by the type VI secretion system.

Katrina W. Lexa, W. Vollmer, N. K. Bui, 2012, Cell reports.

Exhaustive Conformational Sampling of Complex Fused Ring Macrocycles Using Inverse Kinematics.

Matthew P Jacobson, Katrina W Lexa, Sara N Pollock, 2016, Journal of chemical theory and computation.

Computational design and experimental discovery of an antiestrogenic peptide derived from alpha-fetoprotein.

Katrina W. Lexa, Amanda M. Salisburg, G. Shields, 2007, Journal of the American Chemical Society.

CD98hc is a target for brain delivery of biotherapeutics

Katrina W. Lexa, K. Gadkar, R. Watts, 2023, Nature communications.

Katrina W. Lexa, Rebecca T. Ruck, E. Sherer, 2018, Chemical Science.