Justin A. Lemkul

Publication Activity (10 Years)

Years Active: 2009-2023
Publications (10 Years): 10

Top Topics

Intelligent Tutor

Molecular Dynamics

Top Venues

J. Comput. Chem.

J. Chem. Inf. Model.

Publications

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) (2023)
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) (2023)
Marcelo Depólo Polêto, Justin A. Lemkul
TUPÃ: Electric field analyses for molecular simulations. J. Comput. Chem. 43 (16) (2022)
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) (2022)
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) (2020)
Alexa M. Salsbury, Anne M. Brown, Justin A. Lemkul
Integrating Scientific Programming in Communities of Practice for Students in the Life Sciences. PEARC (2019)
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) (2018)
Justin A. Lemkul, Alexander D. MacKerell Jr.
Polarizable force field for RNA based on the classical drude oscillator. J. Comput. Chem. 39 (32) (2018)
Sirish Kaushik Lakkaraju, Justin A. Lemkul, Jing Huang, Alexander D. MacKerell Jr.
-adrenergic GPCR. J. Comput. Chem. 37 (4) (2016)
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) (2015)
Justin A. Lemkul, William J. Allen, David R. Bevan
Practical Considerations for Building GROMOS-Compatible Small-Molecule Topologies. J. Chem. Inf. Model. 50 (12) (2010)
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) (2009)