Justin A. Lemkul

Also affiliated with Center for Discovery, Virginia Tech

Biochemistry, Genetics and Molecular BiologyMedicine

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

0in pilot corpus

datarank_citation_only_1hop_v6· scope data_onlyMethodology

Papers

Driven by 22 papers. Top paper: “CHARMM‐GUI Drude prepper for molecular dynamics simulation using the classical Drude polarizable force field”.

CHARMM‐GUI Drude prepper for molecular dynamics simulation using the classical Drude polarizable force field

Journal of Computational Chemistry(2021)10.1002/jcc.26795

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0DataRank · unranked

57 citations

Jumin Lee, Sang‐Jun Park, Sunhwan Jo, Payal Chatterjee, Justin A. Lemkul +4 more

Impact of Electronic Polarization on Preformed, β-Strand Rich Homogenous and Heterogeneous Amyloid Oligomers

Journal of Computational Biophysics and Chemistry(2021)10.1142/s2737416521420059

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0DataRank · unranked

8 citations

Amanda K. Sharp, Darcy S. Davidson, Anne M. Brown, Justin A. Lemkul, Kelsie M. King

Integration of experimental data and use of automated fitting methods in developing protein force fields

Communications Chemistry(2022)10.1038/s42004-022-00653-z

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0DataRank · unranked

35 citations

Justin A. Lemkul, Marcelo D. Polêto

Effects of Familial Alzheimer’s Disease Mutations on the Folding Free Energy and Dipole–Dipole Interactions of the Amyloid β-Peptide

The Journal of Physical Chemistry B(2022)10.1021/acs.jpcb.2c03520

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0DataRank · unranked

8 citations

Joshua A. Kraus, Julia M. Montgomery, Justin A. Lemkul, Darcy S. Davidson

Effects of Familial Alzheimer’s Disease Mutations on the Folding Free Energy and Dipole-Dipole Interactions of the Amyloid β -Peptide

bioRxiv (Cold Spring Harbor Laboratory)(2022)10.1101/2022.05.19.492750

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0DataRank · unranked

0 citations

Joshua A. Kraus, Julia M. Montgomery, Justin A. Lemkul, Darcy S. Davidson

charmm2gmx: An Automated Method to Port the CHARMM Additive Force Field to GROMACS

Journal of Chemical Information and Modeling(2023)10.1021/acs.jcim.3c00860

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0DataRank · unranked

26 citations

Justin A. Lemkul, András Wacha

Monomeric and dimeric states of human ZO1-PDZ2 are functional partners of the SARS-CoV-2 E protein

Computational and Structural Biotechnology Journal(2023)10.1016/j.csbj.2023.05.027

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0DataRank · unranked

5 citations

Ettore Lo Cascio, Darcy S. Davidson, Marcelo D. Polêto, Justin A. Lemkul, Valeria Pennacchietti +5 more

Differences in Conformational Sampling and Intrinsic Electric Fields Drive Ion Binding in Telomeric and TERRA G-Quadruplexes

Journal of Chemical Information and Modeling(2023)10.1021/acs.jcim.3c01305

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0DataRank · unranked

3 citations

Justin A. Lemkul, Marcelo D. Polêto

Differences in Conformational Sampling and Intrinsic Electric Fields Drive Ion Binding in Telomeric and TERRA G-Quadruplexes

bioRxiv (Cold Spring Harbor Laboratory)(2023)10.1101/2023.08.10.552810

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0DataRank · unranked

0 citations

Justin A. Lemkul, Marcelo D. Polêto

Pyroglutamylation Modulates Electronic Properties and the Conformational Ensemble of the Amyloid β -Peptide

(2023)10.22541/au.170049095.56557112/v1

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0DataRank · unranked

0 citations

Darcy S. Davidson, Justin A. Lemkul

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

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

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0DataRank · unranked

116 citations

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

Quantifying Induced Dipole Effects in Small Molecule Permeation in a Model Phospholipid Bilayer

The Journal of Physical Chemistry B(2024)10.1021/acs.jpcb.4c01634

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0DataRank · unranked

6 citations

Justin A. Lemkul, Julia M. Montgomery

Base pair dynamics, electrostatics, and thermodynamics at the LTR-III quadruplex:duplex junction

Biophysical Journal(2024)10.1016/j.bpj.2024.03.042

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0DataRank · unranked

5 citations

Justin A. Lemkul, Haley M. Michel

Balancing Group 1 Monoatomic Ion–Polar Compound Interactions in the Polarizable Drude Force Field: Application in Protein and Nucleic Acid Systems

The Journal of Physical Chemistry B(2024)10.1021/acs.jpcb.4c06354

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0DataRank · unranked

5 citations

Prabin Baral, Asuka A. Orr, Haley M. Michel, Justin A. Lemkul, Alexander D. MacKerell +1 more

Pyroglutamylation modulates electronic properties and the conformational ensemble of the amyloid β‐peptide

Proteins Structure Function and Bioinformatics(2024)10.1002/prot.26677

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0DataRank · unranked

2 citations

Justin A. Lemkul, Darcy S. Davidson

Dynamics, Electrostatics, and Thermodynamics of Base Pairing at the LTR-III Quadruplex:Duplex Junction

bioRxiv (Cold Spring Harbor Laboratory)(2024)10.1101/2024.01.17.576154

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0DataRank · unranked

0 citations

Justin A. Lemkul, Haley M. Michel

Quantifying Induced Dipole Effects in Small Molecule Permeation in a Model Phospholipid Bilayer

bioRxiv (Cold Spring Harbor Laboratory)(2024)10.1101/2024.03.12.584668

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0DataRank · unranked

0 citations

Justin A. Lemkul, Julia M. Montgomery

Robustness in biomolecular simulations: Addressing challenges in data generation, analysis, and curation

Cell Reports Physical Science(2025)10.1016/j.xcrp.2025.102566

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0DataRank · unranked

5 citations

Justin A. Lemkul, Anne M. Brown

Running Gaussian-accelerated Molecular Dynamics Simulations in NAMD [Article v1.0]

Living Journal of Computational Molecular Science(2025)10.33011/livecoms.6.1.3815

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0DataRank · unranked

1 citations

Marcelo D. Polêto, Justin A. Lemkul, Haley M. Michel

Drude polarizable force field for phosphorylated polypeptides and proteins

Biophysical Journal(2025)10.1016/j.bpj.2025.10.026

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0DataRank · unranked

1 citations

Candace Miller, Alexander D. MacKerell, Justin A. Lemkul, Laura I. Gil Pineda

Weighted Ensemble Simulations With the Drude Polarizable Model

Journal of Computational Chemistry(2025)10.1002/jcc.70264

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0DataRank · unranked

1 citations

Gabriel Monteiro da Silva, Brenda M. Rubenstein, Justin A. Lemkul, Marcelo D. Polêto

Robustness in Biomolecular Simulations: Addressing Challenges in Data Generation, Analysis, and Curation

ChemRxiv(2025)10.26434/chemrxiv-2025-gx5p5

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0DataRank · unranked

1 citations

Justin A. Lemkul, Anne M. Brown