Heather A. Carlson

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Are there physicochemical differences between allosteric and competitive ligands?

Jing Lu, Richard D. Smith, Heather A. Carlson, 2017, PLoS Comput. Biol..

Check Your Confidence: Size Really Does Matter

Heather A. Carlson, H. Carlson, 2013, J. Chem. Inf. Model..

Identification of Key Hinge Residues Important for Nucleotide-Dependent Allostery in E. coli Hsp70/DnaK

Heather A. Carlson, Peter Man-Un Ung, Andrea D. Thompson, 2013, PLoS Comput. Biol..

Exploring the Composition of Protein-Ligand Binding Sites on a Large Scale

Heather A. Carlson, Nickolay A. Khazanov, H. Carlson, 2013, PLoS Comput. Biol..

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

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

Incorporating Dynamics in E. coli Dihydrofolate Reductase Enhances Structure-Based Drug Discovery

Heather A. Carlson, Michael G. Lerner, Anna L. Bowman, 2007, J. Chem. Inf. Model..

CSAR Benchmark Exercise of 2010: Combined Evaluation Across All Submitted Scoring Functions

Richard D. Smith, Heather A. Carlson, Emilio Xavier Esposito, 2011, J. Chem. Inf. Model..

CSAR Benchmark Exercise 2013: Evaluation of Results from a Combined Computational Protein Design, Docking, and Scoring/Ranking Challenge

Richard D. Smith, Heather A. Carlson, David Baker, 2016, J. Chem. Inf. Model..

Computational Methods for Predicting Sites of Functionally Important Dynamics

Heather A. Carlson, Adam D. Schuyler, Eva L. Feldman, 2009 .

D3R grand challenge 2015: Evaluation of protein–ligand pose and affinity predictions

Shuai Liu, Huanwang Yang, Stephen K. Burley, 2016, Journal of Computer-Aided Molecular Design.

CSAR Benchmark Exercise 2011–2012: Evaluation of Results from Docking and Relative Ranking of Blinded Congeneric Series

Richard D. Smith, Heather A. Carlson, James B. Dunbar, 2013, J. Chem. Inf. Model..

ChemTreeMap: an interactive map of biochemical similarity in molecular datasets

Jing Lu, Heather A. Carlson, H. Carlson, 2016, Bioinform..

Recent improvements to Binding MOAD: a resource for protein–ligand binding affinities and structures

Richard D. Smith, Heather A. Carlson, Aqeel Ahmed, 2014, Nucleic Acids Res..

CSAR 2014: A Benchmark Exercise Using Unpublished Data from Pharma

Richard D. Smith, Heather A. Carlson, Aqeel Ahmed, 2016, J. Chem. Inf. Model..

UPDATING BINDING MOAD — DATA MANAGEMENT AND INFORMATION WORKFLOW

Heather A. Carlson, Nickolay A. Khazanov, Richard D. Smith, 2010 .

CSAR Data Set Release 2012: Ligands, Affinities, Complexes, and Docking Decoys

Richard D. Smith, Heather A. Carlson, Emilio Xavier Esposito, 2013, 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..

Comparing pharmacophore models derived from crystallography and NMR ensembles

Heather A. Carlson, Phani Ghanakota, H. Carlson, 2017, Journal of Computer-Aided Molecular Design.

Lessons Learned over Four Benchmark Exercises from the Community Structure-Activity Resource

Heather A. Carlson, H. Carlson, 2016, 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..

Predicting Displaceable Water Sites Using Mixed-Solvent Molecular Dynamics

Heather A. Carlson, Richard D. Smith, Sarah E. Graham, 2018, J. Chem. Inf. Model..

Development of polyphosphate parameters for use with the AMBER force field

Heather A. Carlson, Kristin L. Meagher, Luke T. Redman, 2003, J. Comput. Chem..

Automated clustering of probe molecules from solvent mapping of protein surfaces: new algorithms applied to hot-spot mapping and structure-based drug design

Heather A. Carlson, Michael G. Lerner, Kristin L. Meagher, 2008, J. Comput. Aided Mol. Des..

A Call to Arms: What You Can Do for Computational Drug Discovery

Heather A. Carlson, James B. Dunbar, 2011, J. Chem. Inf. Model..

Molecular dynamics of cryptophane and its complexes with tetramethylammonium and neopentane using a continuum solvent model

Heather A. Carlson, James Andrew McCammon, Paul D. Kirchhoff, 1999, J. Comput. Chem..

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..

Biophysical Limits of Protein-Ligand Binding

Heather A. Carlson, James B. Dunbar, Richard D. Smith, 2012, Journal of Chemical Information and Modeling.

Accuracy of free energies of hydration for organic molecules from 6‐31g*‐derived partial charges

Heather A. Carlson, William L. Jorgensen, Modesto Orozco, 1993, J. Comput. Chem..

Binding MOAD, a high-quality protein–ligand database

Richard D. Smith, Heather A. Carlson, John E. Beaver, 2007, Nucleic Acids Res..

Identification of Cryptic Binding Sites Using MixMD with Standard and Accelerated Molecular Dynamics

Heather A. Carlson, Richard D. Smith, H. Carlson, 2021, J. Chem. Inf. Model..

Molecular dynamics of cryptophane and its complexes with tetramethylammonium and neopentane using a continuum solvent model

J. Andrew McCammon, Heather A. Carlson, Paul D. Kirchhoff, 1999 .

Method for Including the Dynamic Fluctuations of a Protein in Computer-Aided Drug Design

J. Andrew McCammon, Heather A. Carlson, J. Mccammon, 1999 .

Free energies of solvation in chloroform and water from a linear response approach

Heather A. Carlson, William L. Jorgensen, W. L. Jorgensen, 1997 .

C2BIP#080053 643..652

Heather A. Carlson, Jason E. Gestwicki, Kelly L. Damm, 2008 .