Heather A. Carlson

According to our database, Heather A. Carlson authored at least 34 papers between 1993 and 2022.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of four.

2022

Computational Identification of Possible Allosteric Sites and Modulators of the SARS-CoV-2 Main Protease.

Debarati DasGupta, Wallace K. B. Chan, Heather A. Carlson

J. Chem. Inf. Model., 2022

2021

Crowdsourced identification of multi-target kinase inhibitors for RET- and TAU- based disease: The Multi-Targeting Drug DREAM Challenge.

Zhaoping Xiong, Minji Jeon, Robert J. Allaway, Jaewoo Kang, Donghyeon Park, Jinhyuk Lee, Hwisang Jeon, Miyoung Ko, Hualiang Jiang, Mingyue Zheng, Aik Choon Tan, Xindi Guo, Multi-Targeting Drug DREAM Challenge Community, Kristen K. Dang, Alex Tropsha, Chana Hecht, Tirtha K. Das, Heather A. Carlson, Ruben Abagyan, Justin Guinney, Avner Schlessinger, Ross L. Cagan

PLoS Comput. Biol., 2021

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

Richard D. Smith, Heather A. Carlson

J. Chem. Inf. Model., 2021

Mixed-solvent molecular dynamics simulation-based discovery of a putative allosteric site on regulator of G protein signaling 4.

Wallace K. B. Chan, Debarati DasGupta, Heather A. Carlson, John R. Traynor

J. Comput. Chem., 2021

2019

Inherent versus induced protein flexibility: Comparisons within and between apo and holo structures.

Jordan J. Clark, Mark L. Benson, Richard D. Smith, Heather A. Carlson

PLoS Comput. Biol., 2019

Free Energies and Entropies of Binding Sites Identified by MixMD Cosolvent Simulations.

Phani Ghanakota, Debarati DasGupta, Heather A. Carlson

J. Chem. Inf. Model., 2019

2018

Predicting Displaceable Water Sites Using Mixed-Solvent Molecular Dynamics.

Sarah E. Graham, Richard D. Smith, Heather A. Carlson

J. Chem. Inf. Model., 2018

MixMD Probeview: Robust Binding Site Prediction from Cosolvent Simulations.

Sarah E. Graham, Noah Leja, Heather A. Carlson

J. Chem. Inf. Model., 2018

2017

Are there physicochemical differences between allosteric and competitive ligands?

Richard D. Smith, Jing Lu, Heather A. Carlson

PLoS Comput. Biol., 2017

Comparing pharmacophore models derived from crystallography and NMR ensembles.

Phani Ghanakota, Heather A. Carlson

J. Comput. Aided Mol. Des., 2017

2016

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

Richard D. Smith, Kelly L. Damm-Ganamet, James B. Dunbar Jr., Aqeel Ahmed, Krishnapriya Chinnaswamy, James Delproposto, Ginger Kubish, Christine E. Tinberg, Sagar D. Khare, Jiayi Dou, Lindsey Doyle, Jeanne A. Stuckey, David Baker, Heather A. Carlson

J. Chem. Inf. Model., 2016

CSAR 2014: A Benchmark Exercise Using Unpublished Data from Pharma.

Heather A. Carlson, Richard D. Smith, Kelly L. Damm-Ganamet, Jeanne A. Stuckey, Aqeel Ahmed, Maire A. Convery, Donald O. Somers, Michael Kranz, Patricia A. Elkins, Guanglei Cui, Catherine E. Peishoff, Millard H. Lambert, James B. Dunbar Jr.

J. Chem. Inf. Model., 2016

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

Heather A. Carlson

J. Chem. Inf. Model., 2016

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

Symon Gathiaka, Shuai Liu, Michael Chiu, Huanwang Yang, Jeanne A. Stuckey, You-Na Kang, Jim Delproposto, Ginger Kubish, James B. Dunbar Jr., Heather A. Carlson, Stephen K. Burley, W. Patrick Walters, Rommie E. Amaro, Victoria A. Feher, Michael K. Gilson

J. Comput. Aided Mol. Des., 2016

ChemTreeMap: an interactive map of biochemical similarity in molecular datasets.

Jing Lu, Heather A. Carlson

Bioinform., 2016

2015

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

Aqeel Ahmed, Richard D. Smith, Jordan J. Clark, James B. Dunbar Jr., Heather A. Carlson

Nucleic Acids Res., 2015

2014

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

Katrina W. Lexa, Garrett B. Goh, Heather A. Carlson

J. Chem. Inf. Model., 2014

2013

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

Peter Man-Un Ung, Andrea D. Thompson, Lyra Chang, Jason E. Gestwicki, Heather A. Carlson

PLoS Comput. Biol., 2013

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

Nickolay A. Khazanov, Heather A. Carlson

PLoS Comput. Biol., 2013

Improving Protocols for Protein Mapping through Proper Comparison to Crystallography Data.

Katrina W. Lexa, Heather A. Carlson

J. Chem. Inf. Model., 2013

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

James B. Dunbar Jr., Richard D. Smith, Kelly L. Damm-Ganamet, Aqeel Ahmed, Emilio Xavier Esposito, James Delproposto, Krishnapriya Chinnaswamy, You-Na Kang, Ginger Kubish, Jason E. Gestwicki, Jeanne A. Stuckey, Heather A. Carlson

J. Chem. Inf. Model., 2013

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

Kelly L. Damm-Ganamet, Richard D. Smith, James B. Dunbar Jr., Jeanne A. Stuckey, Heather A. Carlson

J. Chem. Inf. Model., 2013

Check Your Confidence: Size Really <i>Does</i> Matter.

Heather A. Carlson

J. Chem. Inf. Model., 2013

2012

Biophysical Limits of Protein-Ligand Binding.

Richard D. Smith, Alaina L. Engdahl, James B. Dunbar Jr., Heather A. Carlson

J. Chem. Inf. Model., 2012

2011

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

Richard D. Smith, James B. Dunbar Jr., Peter Man-Un Ung, Emilio Xavier Esposito, Chao-Yie Yang, Shaomeng Wang, Heather A. Carlson

J. Chem. Inf. Model., 2011

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

James B. Dunbar Jr., Richard D. Smith, Chao-Yie Yang, Peter Man-Un Ung, Katrina W. Lexa, Nickolay A. Khazanov, Jeanne A. Stuckey, Shaomeng Wang, Heather A. Carlson

J. Chem. Inf. Model., 2011

CSAR Benchmark Exercise of 2010: Selection of the Protein-Ligand Complexes.

James B. Dunbar Jr., Richard D. Smith, Chao-Yie Yang, Peter Man-Un Ung, Katrina W. Lexa, Nickolay A. Khazanov, Jeanne A. Stuckey, Shaomeng Wang, Heather A. Carlson

J. Chem. Inf. Model., 2011

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

Heather A. Carlson, James B. Dunbar Jr.

J. Chem. Inf. Model., 2011

2008

Binding MOAD, a high-quality protein-ligand database.

Mark L. Benson, Richard D. Smith, Nickolay A. Khazanov, Brandon Dimcheff, John E. Beaver, Peter Dresslar, Jason Nerothin, Heather A. Carlson

Nucleic Acids Res., 2008

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

Michael G. Lerner, Kristin L. Meagher, Heather A. Carlson

J. Comput. Aided Mol. Des., 2008

2007

Incorporating Dynamics in <i>E. coli</i> Dihydrofolate Reductase Enhances Structure-Based Drug Discovery.

Michael G. Lerner, Anna L. Bowman, Heather A. Carlson

J. Chem. Inf. Model., 2007

2003

Development of polyphosphate parameters for use with the AMBER force field.

Kristin L. Meagher, Luke T. Redman, Heather A. Carlson

J. Comput. Chem., 2003

1999

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

Michael J. Potter, Paul D. Kirchhoff, Heather A. Carlson, James Andrew McCammon

J. Comput. Chem., 1999

1993

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

Heather A. Carlson, Toan B. Nguyen, Modesto Orozco, William L. Jorgensen

J. Comput. Chem., 1993