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ORCIDJustin A. Lemkul
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Journal Articles
- 2023
[j11]András F. Wacha
, Justin A. Lemkul:
charmm2gmx: An Automated Method to Port the CHARMM Additive Force Field to GROMACS. J. Chem. Inf. Model. 63(14): 4246-4252 (2023)- [j10]Marcelo Depólo Polêto, Justin A. Lemkul:
Differences in Conformational Sampling and Intrinsic Electric Fields Drive Ion Binding in Telomeric and TERRA G-Quadruplexes. J. Chem. Inf. Model. 63(21): 6851-6862 (2023) - 2022
- [j9]Abhishek A. Kognole, Jumin Lee, Sang-Jun Park, Sunhwan Jo, Payal Chatterjee, Justin A. Lemkul, Jing Huang, Alexander D. MacKerell Jr., Wonpil Im:
CHARMM-GUI Drude prepper for molecular dynamics simulation using the classical Drude polarizable force field. J. Comput. Chem. 43(5): 359-375 (2022) - [j8]Marcelo Depólo Polêto, Justin A. Lemkul:
TUPÃ: Electric field analyses for molecular simulations. J. Comput. Chem. 43(16): 1113-1119 (2022) - 2020
- [j7]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. J. Chem. Inf. Model. 60(12): 6476-6488 (2020) - 2018
- [j6]Jing Huang, Justin A. Lemkul, Peter K. Eastman, Alexander D. MacKerell Jr.:
Molecular dynamics simulations using the drude polarizable force field on GPUs with OpenMM: Implementation, validation, and benchmarks. J. Comput. Chem. 39(21): 1682-1689 (2018) - [j5]Justin A. Lemkul, Alexander D. MacKerell Jr.:
Polarizable force field for RNA based on the classical drude oscillator. J. Comput. Chem. 39(32): 2624-2646 (2018) - 2016
- [j4]Sirish Kaushik Lakkaraju, Justin A. Lemkul, Jing Huang, Alexander D. MacKerell Jr.:
DIRECT-ID: An automated method to identify and quantify conformational variations - application to β2-adrenergic GPCR. J. Comput. Chem. 37(4): 416-425 (2016) - 2015
- [j3]Justin A. Lemkul, Benoît Roux, David van der Spoel, Alexander D. MacKerell Jr.:
Implementation of extended Lagrangian dynamics in GROMACS for polarizable simulations using the classical Drude oscillator model. J. Comput. Chem. 36(19): 1473-1479 (2015) - 2010
- [j2]Justin A. Lemkul, William J. Allen, David R. Bevan:
Practical Considerations for Building GROMOS-Compatible Small-Molecule Topologies. J. Chem. Inf. Model. 50(12): 2221-2235 (2010) - 2009
- [j1]William J. Allen, Justin A. Lemkul, David R. Bevan:
GridMAT-MD: A grid-based membrane analysis tool for use with molecular dynamics. J. Comput. Chem. 30(12): 1952-1958 (2009)
Conference and Workshop Papers
- 2019
- [c1]Alexa M. Salsbury, Anne M. Brown, Justin A. Lemkul:
Integrating Scientific Programming in Communities of Practice for Students in the Life Sciences. PEARC 2019: 83:1-83:6
Coauthor Index
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