Justin A Lemkul

ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 36

Top Venues

The journal of physical chemistry. B

Biochemistry

Proteins

Journal of computational chemistry

Virginia Polytechnic Institute and State University

Virginia Polytechnic Institute and State University (PHD)

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

Affiliation History

Virginia Polytechnic Institute and State University Aug 10 2017

United States

Assistant Professor :: Biochemistry

University of Maryland Baltimore - Aug 01 2017

United States

Postdoctoral Fellow :: Pharmaceutical Sciences

Virginia Polytechnic Institute and State University

United States

Research Scientist :: Biochemistry

Education History

Virginia Polytechnic Institute and State University

United States

PHD :: Biochemistry

Virginia Polytechnic Institute and State University

United States

BSC :: Biochemistry

Publications

Marcelo Depolo Polêto, Kylie D Allen, Justin A Lemkul
Structural Dynamics of the Methyl-Coenzyme M Reductase Active Site Are Influenced by Coenzyme F 430 Modifications. Biochemistry 63 (14) (2024)
Julia M Montgomery, Justin A Lemkul
Quantifying Induced Dipole Effects in Small Molecule Permeation in a Model Phospholipid Bilayer. The journal of physical chemistry. B (2024)
Marcelo Depolo Polêto, Kylie D Allen, Justin A Lemkul
Structural Dynamics of the Methyl-Coenzyme M Reductase Active Site Are Influenced by Coenzyme F 430 Modifications. Biochemistry 63 (14) (2024)
Marcelo Depolo Polêto, Kylie D Allen, Justin A Lemkul
Structural Dynamics of the Methyl-Coenzyme M Reductase Active Site Are Influenced by Coenzyme F 430 Modifications. Biochemistry 63 (14) (2024)
Darcy S Davidson, Justin A Lemkul
Pyroglutamylation modulates electronic properties and the conformational ensemble of the amyloid β-peptide. Proteins 92 (7) (2024)
Marcelo Depolo Polêto, Kylie D Allen, Justin A Lemkul
Structural Dynamics of the Methyl-Coenzyme M Reductase Active Site Are Influenced by Coenzyme F 430 Modifications. Biochemistry 63 (14) (2024)
Marcelo Depolo Polêto, Kylie D Allen, Justin A Lemkul
Structural Dynamics of the Methyl-Coenzyme M Reductase Active Site Are Influenced by Coenzyme F 430 Modifications. Biochemistry (2024)
Julia M Montgomery, Justin A Lemkul
Quantifying Induced Dipole Effects in Small Molecule Permeation in a Model Phospholipid Bilayer. The journal of physical chemistry. B 128 (30) (2024)
Justin A Lemkul
Introductory Tutorials for Simulating Protein Dynamics with GROMACS. The journal of physical chemistry. B (2024)
Darcy S Davidson, Justin A Lemkul
Pyroglutamylation modulates electronic properties and the conformational ensemble of the amyloid β-peptide. Proteins (2024)
Darcy S Davidson, Justin A Lemkul
Pyroglutamylation modulates electronic properties and the conformational ensemble of the amyloid β-peptide. Proteins 92 (7) (2024)
Julia M Montgomery, Justin A Lemkul
Quantifying Induced Dipole Effects in Small Molecule Permeation in a Model Phospholipid Bilayer. The journal of physical chemistry. B 128 (30) (2024)
Wonmuk Hwang, Steven L Austin, Arnaud Blondel, Eric D Boittier, Stefan Boresch, Matthias Buck, Joshua Buckner, Amedeo Caflisch, Hao-Ting Chang, Xi Cheng, Yeol Kyo Choi, Jhih-Wei Chu, Michael F Crowley, Qiang Cui, Ana Damjanovic, Yuqing Deng, Michael Devereux, Xinqiang Ding, Michael F Feig, Jiali Gao, David R Glowacki, James E Gonzales, Mehdi Bagerhi Hamaneh, Edward D Harder, Ryan L Hayes, Jing Huang, Yandong Huang, Phillip S Hudson, Wonpil Im, Shahidul M Islam, Wei Jiang, Michael R Jones, Silvan Käser, Fiona L Kearns, Nathan R Kern, Jeffery B Klauda, Themis Lazaridis, Jinhyuk Lee, Justin A Lemkul, Xiaorong Liu, Yun Lyna Luo, Alexander D MacKerell, Dan Thomas Major, Markus Meuwly, Kwangho Nam, Lennart Nilsson, Victor Ovchinnikov, Emanuele Paci, Soohyung Park, Richard W Pastor, Amanda R Pittman, Carol Beth Post, Samarjeet Prasad, Jingzhi Pu, John Z H Zhang, Thenmalarchelvi Rathinavelan, Daniel R Roe, Benoı T Roux, Christopher N Rowley, Jana Shen, Andrew C Simmonett, Alexander J Sodt, Kai Töpfer, Meenu Upadhyay, Arjan van der Vaart, Luis Itza Vazquez-Salazar, Richard M Venable, Luke C Warrensford, H Lee Woodcock, Yujin Wu, Charles L Brooks Iii, Bernard R Brooks, Martin Karplus
CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed. The journal of physical chemistry. B (2024)
Darcy S Davidson, Justin A Lemkul
Pyroglutamylation modulates electronic properties and the conformational ensemble of the amyloid β-peptide. Proteins 92 (7) (2024)
Darcy S Davidson, Justin A Lemkul
Pyroglutamylation modulates electronic properties and the conformational ensemble of the amyloid β-peptide. Proteins 92 (7) (2024)
Julia M Montgomery, Justin A Lemkul
Quantifying Induced Dipole Effects in Small Molecule Permeation in a Model Phospholipid Bilayer. The journal of physical chemistry. B 128 (30) (2024)
Marcelo Depolo Polêto, Justin A Lemkul
Differences in Conformational Sampling and Intrinsic Electric Fields Drive Ion Binding in Telomeric and TERRA G-Quadruplexes. bioRxiv : the preprint server for biology (2023)
András F Wacha, Justin A Lemkul
charmm2gmx: An Automated Method to Port the CHARMM Additive Force Field to GROMACS. Journal of chemical information and modeling (2023)
Marcelo Depolo Polêto, Justin A Lemkul
Differences in Conformational Sampling and Intrinsic Electric Fields Drive Ion Binding in Telomeric and TERRA G-Quadruplexes. Journal of chemical information and modeling (2023)
Marcelo Depolo Polêto, Justin A Lemkul
Integration of experimental data and use of automated fitting methods in developing protein force fields. Communications chemistry 5 (1) (2022)
Alexsandra N Corrigan, Justin A Lemkul
Electronic Polarization at the Interface between the p53 Transactivation Domain and Two Binding Partners. The journal of physical chemistry. B 126 (26) (2022)
Darcy S Davidson, Joshua A Kraus, Julia M Montgomery, Justin A Lemkul
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 126 (39) (2022)
Marcelo Depolo Polêto, Justin A Lemkul
TUPÃ: Electric field analyses for molecular simulations. Journal of computational chemistry 43 (16) (2022)
Alexa M Salsbury, Haley M Michel, Justin A Lemkul
Ion-Dependent Conformational Plasticity of Telomeric G-Hairpins and G-Quadruplexes. ACS omega 7 (27) (2022)
Abhishek A Kognole, Jumin Lee, Sang-Jun Park, Sunhwan Jo, Payal Chatterjee, Justin A Lemkul, Jing Huang, Alexander D MacKerell, Wonpil Im
CHARMM-GUI Drude prepper for molecular dynamics simulation using the classical Drude polarizable force field. Journal of computational chemistry (2021)
Brian D Ratnasinghe, Alexa M Salsbury, Justin A Lemkul
Ion Binding Properties and Dynamics of the bcl-2 G-Quadruplex Using a Polarizable Force Field. Journal of chemical information and modeling 60 (12) (2020)
Alexa M Salsbury, Tanner J Dean, Justin A Lemkul
Polarizable Molecular Dynamics Simulations of Two c-kit Oncogene Promoter G-Quadruplexes: Effect of Primary and Secondary Structure on Loop and Ion Sampling. Journal of chemical theory and computation 16 (5) (2020)
Rémy Pawlak, Guilherme Vilhena, Philipp D'Astolfo, Xunshan Liu, Giacomo Prampolini, Tobias Meier, Thilo Glatzel, Justin A Lemkul, Robert Häner, Silvio Decurtins, Alexis Baratoff, Rubén Pérez, Shi-Xia Liu, Ernst Meyer
Sequential Bending and Twisting around C-C Single Bonds by Mechanical Lifting of a Pre-Adsorbed Polymer. Nano letters 20 (1) (2019)
Ariana Umana, Justin A Lemkul, Daniel Joseph Slade
Complete Genome Sequence of Fusobacterium necrophorum subsp. necrophorum ATCC 25286. Microbiology resource announcements 8 (8) (2019)
Justin A Lemkul, Alexander D MacKerell
Polarizable force field for RNA based on the classical drude oscillator. Journal of computational chemistry 39 (32) (2019)
Blake E Sanders, Ariana Umana, Justin A Lemkul, Daniel Joseph Slade
FusoPortal: an Interactive Repository of Hybrid MinION-Sequenced Fusobacterium Genomes Improves Gene Identification and Characterization. mSphere 3 (4) (2018)
Jing Huang, Justin A Lemkul, Peter K Eastman, Alexander D MacKerell
Molecular dynamics simulations using the drude polarizable force field on GPUs with OpenMM: Implementation, validation, and benchmarks. Journal of computational chemistry 39 (21) (2018)
Alexa M Salsbury, Justin A Lemkul
Molecular Dynamics Simulations of the c-kit1 Promoter G-Quadruplex: Importance of Electronic Polarization on Stability and Cooperative Ion Binding. The journal of physical chemistry. B 123 (1) (2018)
Justin A Lemkul, Alexander D MacKerell
Polarizable Force Field for DNA Based on the Classical Drude Oscillator: I. Refinement Using Quantum Mechanical Base Stacking and Conformational Energetics. Journal of chemical theory and computation 13 (5) (2017)
Justin A Lemkul, Alexander D MacKerell
Polarizable Force Field for DNA Based on the Classical Drude Oscillator: II. Microsecond Molecular Dynamics Simulations of Duplex DNA. Journal of chemical theory and computation 13 (5) (2017)
Erik H Klontz, Adam D Tomich, Sebastian Günther, Justin A Lemkul, Daniel Deredge, Zach Silverstein, JoAnna F Shaw, Christi McElheny, Yohei Doi, Patrick L Wintrode, Alexander D MacKerell, Nicolas Sluis-Cremer, Eric John Sundberg
Structure and Dynamics of FosA-Mediated Fosfomycin Resistance in Klebsiella pneumoniae and Escherichia coli. Antimicrobial agents and chemotherapy 61 (11) (2017)

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Publication Activity (10 Years)

Top Topics

Top Venues

Justin A Lemkul