Heather A Carlson

Scopus Author ID ORCID

Publication Activity (10 Years)

Years Active: 2017-2023
Publications (10 Years): 12

Top Topics

Molecular Dynamics

Finite Element Analysis

Protein Protein

Top Venues

Journal of chemical information and modeling

PLoS computational biology

ACS applied bio materials

Journal of computer-aided molecular design

This page only lists publications with an associated author ORCID identifier.

Publications

Debarati DasGupta, Ramin Mehrani, Heather A Carlson, Sumit Sharma
Identifying Potential Ligand Binding Sites on Glycogen Synthase Kinase 3 Using Atomistic Cosolvent Simulations. ACS applied bio materials (2023)
Debarati DasGupta, Ramin Mehrani, Heather A Carlson, Sumit Sharma
Identifying Potential Ligand Binding Sites on Glycogen Synthase Kinase 3 Using Atomistic Cosolvent Simulations. ACS applied bio materials (2023)
Pancham Lal Gupta, Heather A Carlson
Cosolvent Simulations with Fragment-Bound Proteins Identify Hot Spots to Direct Lead Growth. Journal of chemical theory and computation 18 (6) (2022)
Debarati Das Gupta, Wallace K B Chan, Heather A Carlson
Computational Identification of Possible Allosteric Sites and Modulators of the SARS-CoV-2 Main Protease. Journal of chemical information and modeling 62 (3) (2022)
Wallace K B Chan, Debarati Das Gupta, Heather A Carlson, John R Traynor
Mixed-solvent molecular dynamics simulation-based discovery of a putative allosteric site on regulator of G protein signaling 4. Journal of computational chemistry 42 (30) (2021)
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, null null, Kristen K Dang, Alex Tropsha, Chana Hecht, Tirtha K Das, Heather A Carlson, Ruben Abagyan, Justin Guinney, Avner Schlessinger, Ross Cagan
Crowdsourced identification of multi-target kinase inhibitors for RET- and TAU- based disease: The Multi-Targeting Drug DREAM Challenge. PLoS computational biology 17 (9) (2021)
Richard D Smith, Heather A Carlson
Identification of Cryptic Binding Sites Using MixMD with Standard and Accelerated Molecular Dynamics. Journal of chemical information and modeling 61 (3) (2021)
Jordan J Clark, Mark L Benson, Richard D Smith, Heather A Carlson
Inherent versus induced protein flexibility: Comparisons within and between apo and holo structures. PLoS computational biology 15 (1) (2019)
Phani Ghanakota, Debarati DasGupta, Heather A Carlson
Free Energies and Entropies of Binding Sites Identified by MixMD Cosolvent Simulations. Journal of chemical information and modeling 59 (5) (2019)
Sarah E Graham, Noah Leja, Heather A Carlson
MixMD Probeview: Robust Binding Site Prediction from Cosolvent Simulations. Journal of chemical information and modeling 58 (7) (2018)
Sarah E Graham, Richard D Smith, Heather A Carlson
Predicting Displaceable Water Sites Using Mixed-Solvent Molecular Dynamics. Journal of chemical information and modeling 58 (2) (2018)
Phani Ghanakota, Heather A Carlson
Comparing pharmacophore models derived from crystallography and NMR ensembles. Journal of computer-aided molecular design 31 (11) (2017)