Charles L. Brooks

MedicineBiochemistry, Genetics and Molecular Biology

Pilot corpus only

This score is computed over theSindex pilot corpus and does not cover the full scientific literature. Scores are relative to papers we have ingested — papers, authors, and institutions outside the pilot are not represented. Methodology.

Top 100%percentile

0Author DataRank

Indexed papers

1in pilot corpus

datarank_citation_only_1hop_v6· scope data_onlyMethodology

Why this DataRank?

An author's DataRank is the sum of the DataRanks of all 1 indexed paper attributed to them. A prolific author with many moderate-impact papers can outrank one with a single high-impact paper.

Author scores recompute whenever paper DataRanks are refreshed, so this number lags the underlying paper scores by at most one batch run.

Read the full methodology →

The highest-impact dataset this researcher has shared, ranked by DataRank — the single contribution doing the most to lift their data-sharing standing.

Community-wide assessment of GPCR structure modelling and ligand docking: GPCR Dock 2008

UNC Libraries(2020)10.17615/9qne-0c23

Top 100%

0DataRank

Top 100%0 citations

Charles L. Brooks, Mayako Michino, John Moult, Enrique E. Abola, J. Scott Dixon +1 more

Papers

Driven by 44 papers — median percentile 0. Top paper: “Automated, Accurate, and Scalable Relative Protein–Ligand Binding Free-Energy Calculations Using Lambda Dynamics”.

Automated, Accurate, and Scalable Relative Protein–Ligand Binding Free-Energy Calculations Using Lambda Dynamics

Journal of Chemical Theory and Computation(2020)10.1021/acs.jctc.0c00830

N/A

0DataRank · unranked

79 citations

Thomas J. Paul, Ryan L. Hayes, Charles L. Brooks, E. Prabhu Raman

Community-wide assessment of GPCR structure modelling and ligand docking: GPCR Dock 2008

UNC Libraries(2020)10.17615/9qne-0c23

Top 100%

0DataRank

Top 100%0 citations

Charles L. Brooks, Mayako Michino, John Moult, Enrique E. Abola, J. Scott Dixon +1 more

Secondary structure encodes a cooperative tertiary folding funnel in the Azoarcus ribozyme

UNC Libraries(2020)10.17615/53ac-k047

N/A

0DataRank · unranked

0 citations

Anthony M. Mustoe, Charles L. Brooks, Hashim M. Al‐Hashimi

BLaDE: A Basic Lambda Dynamics Engine for GPU-Accelerated Molecular Dynamics Free Energy Calculations

Journal of Chemical Theory and Computation(2021)10.1021/acs.jctc.1c00833

N/A

0DataRank · unranked

52 citations

Joshua Buckner, Charles L. Brooks, Ryan L. Hayes

Flexible CDOCKER: Hybrid Searching Algorithm and Scoring Function with Side Chain Conformational Entropy

Journal of Chemical Information and Modeling(2021)10.1021/acs.jcim.1c01078

N/A

0DataRank · unranked

34 citations

Charles L. Brooks, Yujin Wu

A strategy for proline and glycine mutations to proteins with alchemical free energy calculations

Journal of Computational Chemistry(2021)10.1002/jcc.26525

N/A

0DataRank · unranked

27 citations

Charles L. Brooks, Ryan L. Hayes

Norstictic Acid Is a Selective Allosteric Transcriptional Regulator

Journal of the American Chemical Society(2021)10.1021/jacs.1c03258

N/A

0DataRank · unranked

24 citations

Steven Sturlis, Paul A. Bruno, Joel A. Yates, Amanda L. Peiffer, Yejun Liu +8 more

Capturing the Catalytic Proton of Dihydrofolate Reductase: Implications for General Acid–Base Catalysis

ACS Catalysis(2021)10.1021/acscatal.1c00417

N/A

0DataRank · unranked

16 citations

B. Bennett, Troy Wymore, Zhihong Li, Mark A. Wilson, Charles L. Brooks +4 more

Generalizing the Discrete Gibbs Sampler-Based λ-Dynamics Approach for Multisite Sampling of Many Ligands

Journal of Chemical Theory and Computation(2021)10.1021/acs.jctc.1c00176

N/A

0DataRank · unranked

15 citations

Xinqiang Ding, Ryan L. Hayes, Charles L. Brooks, Jonah Z. Vilseck

TMPRSS2 inhibitor discovery facilitated through an in silico and biochemical screening platform

bioRxiv (Cold Spring Harbor Laboratory)(2021)10.1101/2021.03.22.436465

N/A

0DataRank · unranked

12 citations

Julie M. Garlick, Yujin Wu, Matthew B. Soellner, Charles L. Brooks, Anna K. Mapp +1 more

Norstictic acid is a selective allosteric transcriptional regulator

bioRxiv (Cold Spring Harbor Laboratory)(2021)10.1101/2021.03.26.437253

N/A

0DataRank · unranked

0 citations

Steven Sturlis, Paul A. Bruno, Joel A. Yates, Amanda L. Peiffer, Yejun Liu +8 more

Covalent docking in CDOCKER

Journal of Computer-Aided Molecular Design(2022)10.1007/s10822-022-00472-3

N/A

0DataRank · unranked

32 citations

Charles L. Brooks, Yujin Wu

Free Gangliosides Can Alter Amyloid-β Aggregation

The Journal of Physical Chemistry Letters(2022)10.1021/acs.jpclett.2c02362

N/A

0DataRank · unranked

29 citations

Samuel D. McCalpin, Bikash R. Sahoo, Ayyalusamy Ramamoorthy, Charles L. Brooks, Arghya Chakravorty

Optimizing Multisite λ-Dynamics Throughput with Charge Renormalization

Journal of Chemical Information and Modeling(2022)10.1021/acs.jcim.2c00047

N/A

0DataRank · unranked

16 citations

Luis F. Cervantes, Ryan L. Hayes, Charles L. Brooks, Jonah Z. Vilseck

Alchemical Free Energy Methods Applied to Complexes of the First Bromodomain of BRD4

Journal of Chemical Information and Modeling(2022)10.1021/acs.jcim.1c01229

N/A

0DataRank · unranked

18 citations

Luis F. Cervantes, Stephen D. Pickett, Charles L. Brooks, Jonathan D. Hirst, Ellen E. Guest

Addressing Intersite Coupling Unlocks Large Combinatorial Chemical Spaces for Alchemical Free Energy Methods

Journal of Chemical Theory and Computation(2022)10.1021/acs.jctc.1c00948

N/A

0DataRank · unranked

15 citations

Jonah Z. Vilseck, Charles L. Brooks, Ryan L. Hayes

Allostery in the dynamic coactivator domain KIX occurs through minor conformational micro-states

PLoS Computational Biology(2022)10.1371/journal.pcbi.1009977

N/A

0DataRank · unranked

9 citations

Julie M. Garlick, Stephen T. Joy, Anna K. Mapp, Charles L. Brooks, Amanda L. Peiffer

A fine balance of hydrophobic-electrostatic communication pathways in a pH-switching protein

Proceedings of the National Academy of Sciences(2022)10.1073/pnas.2119686119

N/A

0DataRank · unranked

5 citations

Anna Schaefer, Julia Steckner, Christopher A. Leo, Dalia Naser, Efrosini Artikis +11 more

Deciphering the evolution of flavin-dependent monooxygenase stereoselectivity using ancestral sequence reconstruction

Proceedings of the National Academy of Sciences(2023)10.1073/pnas.2218248120

N/A

0DataRank · unranked

37 citations

Troy Wymore, Attabey Rodríguez Benítez, Azam Hussain, Janet L. Smith, Charles L. Brooks +2 more

pyCHARMM: Embedding CHARMM Functionality in a Python Framework

Journal of Chemical Theory and Computation(2023)10.1021/acs.jctc.3c00364

N/A

0DataRank · unranked

34 citations

Xiaorong Liu, Arghya Chakravorty, Yujin Wu, Luis F. Cervantes, Thanh T. Lai +2 more

Biomolecular dynamics in the 21st century

Biochimica et Biophysica Acta (BBA) - General Subjects(2023)10.1016/j.bbagen.2023.130534

N/A

0DataRank · unranked

25 citations

Alexander D. MacKerell, Carol Beth Post, Lennart Nilsson, Charles L. Brooks

TMPRSS2 Inhibitor Discovery Facilitated through an In Silico and Biochemical Screening Platform

ACS Medicinal Chemistry Letters(2023)10.1021/acsmedchemlett.3c00035

N/A

0DataRank · unranked

16 citations

Julie M. Garlick, Yujin Wu, Jesse W. Wotring, Sahil Arora, Alexander S. Harmata +7 more

FASTDock: A Pipeline for Allosteric Drug Discovery

Journal of Chemical Information and Modeling(2023)10.1021/acs.jcim.3c00895

N/A

0DataRank · unranked

7 citations

Charles L. Brooks, Furyal Ahmed

QSAR via multisite λ‐dynamics in the orphaned TSSK1B kinase

Protein Science(2023)10.1002/pro.4623

N/A

0DataRank · unranked

2 citations

Pui Ki Tsang, Matthew B. Soellner, Charles L. Brooks, Xiaorong Liu

pyCHARMM: Embedding CHARMM Functionality in a Python Framework

ChemRxiv(2023)10.26434/chemrxiv-2023-j6wt1

N/A

0DataRank · unranked

2 citations

Xiaorong Liu, Arghya Chakravorty, Yujin Wu, Luis F. Cervantes, Thanh T. Lai +2 more

pyCHARMM: Embedding CHARMM Functionality in a Python Framework

ChemRxiv(2023)10.26434/chemrxiv-2023-j6wt1-v2

N/A

0DataRank · unranked

1 citations

Xiaorong Liu, Arghya Chakravorty, Yujin Wu, Luis F. Cervantes, Thanh T. Lai +2 more

Guiding Discovery of Protein Sequence-Structure-Function Modeling

bioRxiv (Cold Spring Harbor Laboratory)(2023)10.1101/2023.07.14.548822

N/A

0DataRank · unranked

1 citations

Charles L. Brooks, Azam Hussain

Investigating Polypharmacology Through Targeting Known Human Neutrophil Elastase Inhibitors to Proteinase 3

ChemRxiv(2023)10.26434/chemrxiv-2023-f32t3

N/A

0DataRank · unranked

1 citations

Fahimeh Khorsand, Pushpak Mizar, Juha Ilmari Vahokovski, Luis F. Cervantes, Bengt Erik Haug +4 more

FASTDock: A Pipeline for Allosteric Drug Discovery

ChemRxiv(2023)10.26434/chemrxiv-2023-7c43h

N/A

0DataRank · unranked

0 citations

Charles L. Brooks, Furyal Ahmed

CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed

The Journal of Physical Chemistry B(2024)10.1021/acs.jpcb.4c04100

N/A

0DataRank · unranked

116 citations

Steven L. Austin, Arnaud Blondel, Eric D. Boittier, Stefan Boresch, Matthias Buck +68 more

Exploring the Limits of the Generalized CHARMM and AMBER Force Fields through Predictions of Hydration Free Energy of Small Molecules

Journal of Chemical Information and Modeling(2024)10.1021/acs.jcim.4c00126

N/A

0DataRank · unranked

24 citations

Azam Hussain, Luis F. Cervantes, Thanh T. Lai, Charles L. Brooks, Arghya Chakravorty

Biocatalytic Stereoselective Oxidation of 2-Arylindoles

Journal of the American Chemical Society(2024)10.1021/jacs.3c12393

N/A

0DataRank · unranked

13 citations

Chang-Hwa Chiang, Philipp M. Gemmel, Charles L. Brooks, Alison R. H. Narayan, Sarah E. Champagne

Identifying Artifacts from Large Library Docking

Journal of Medicinal Chemistry(2024)10.1021/acs.jmedchem.4c01632

N/A

0DataRank · unranked

15 citations

Fangyu Liu, Isabella Glenn, Karla Fonseca-Valencia, Lu Paris, Yuyue Xiong +4 more

Engineering the Reaction Pathway of a Non-heme Iron Oxygenase Using Ancestral Sequence Reconstruction

Journal of the American Chemical Society(2024)10.1021/jacs.4c08420

N/A

0DataRank · unranked

15 citations

Chang-Hwa Chiang, Taveechai Wititsuwannakul, Charles L. Brooks, Paul M. Zimmerman, Alison R. H. Narayan +1 more

Selection pressures on evolution of ribonuclease H explored with rigorous free–energy–based design

Proceedings of the National Academy of Sciences(2024)10.1073/pnas.2312029121

N/A

0DataRank · unranked

10 citations

Charlotte Nixon, Susan Marqusee, Charles L. Brooks, Ryan L. Hayes

Enhanced Sampling of Buried Charges in Free Energy Calculations Using Replica Exchange with Charge Tempering

Journal of Chemical Theory and Computation(2024)10.1021/acs.jctc.3c00993

N/A

0DataRank · unranked

4 citations

Charles L. Brooks, Xiaorong Liu

Guiding discovery of protein sequence-structure-function modeling

Bioinformatics(2024)10.1093/bioinformatics/btae002

N/A

0DataRank · unranked

3 citations

Charles L. Brooks, Azam Hussain

Accuracy and Reproducibility of Lipari-Szabo Order Parameters From Molecular Dynamics

The Journal of Physical Chemistry B(2024)10.1021/acs.jpcb.4c04895

N/A

0DataRank · unranked

2 citations

Charles L. Brooks, Thanh T. Lai

Investigating Polypharmacology through Targeting Known Human Neutrophil Elastase Inhibitors to Proteinase 3

Journal of Chemical Information and Modeling(2024)10.1021/acs.jcim.3c01949

N/A

0DataRank · unranked

1 citations

Fahimeh Khorsand, Pushpak Mizar, Juha Ilmari Vahokovski, Luis F. Cervantes, Bengt Erik Haug +4 more

Small molecule FICD inhibitors suppress endogenous and pathologic FICD-mediated protein AMPylation

bioRxiv (Cold Spring Harbor Laboratory)(2024)10.1101/2024.07.13.603377

N/A

0DataRank · unranked

1 citations

Maroof Alam, Arghya Chakravorty, Shannon M. Lacy, Jason C. Rech, Charles L. Brooks +3 more

Small-Molecule FICD Inhibitors Suppress Endogenous and Pathologic FICD-Mediated Protein AMPylation

ACS Chemical Biology(2025)10.1021/acschembio.4c00847

N/A

0DataRank · unranked

5 citations

Muhammad Mansoor Alam, Arghya Chakravorty, Shannon M. Lacy, William Giblin, Jason C. Rech +4 more

Simultaneous Construction of Free Energy Surfaces via Multisite λ Dynamics and Umbrella Sampling

Journal of Chemical Theory and Computation(2025)10.1021/acs.jctc.5c00807

N/A

0DataRank · unranked

1 citations

Charles L. Brooks, Thanh T. Lai

Multiple Molecule λ-Dynamics: Probing Drug Resistance with Concurrent Protein and Ligand Perturbations

ChemRxiv(2025)10.26434/chemrxiv-2025-m0129

N/A

0DataRank · unranked

0 citations

Ryan L. Hayes, Charles L. Brooks, Jonah Z. Vilseck, Michael P. Liesen

Correction to “Identifying Artifacts from Large Library Docking”

Journal of Medicinal Chemistry(2025)10.1021/acs.jmedchem.5c02764

N/A

0DataRank · unranked

0 citations

Fangyu Liu, Isabella Glenn, Karla Fonseca-Valencia, Lu Paris, Yi Xiong +5 more

Charles L. Brooks

Indexed papers

Top data-sharing exemplar

Papers