Justin A. Lemkul

12 papers Journal 11Unranked 1
YearRankTypeTitle / Venue / Authors
2023 J jnl
Differences in Conformational Sampling and Intrinsic Electric Fields Drive Ion Binding in Telomeric and TERRA G-Quadruplexes.
J. Chem. Inf. Model.
Marcelo Depólo Polêto, Justin A. Lemkul
2023 J jnl
charmm2gmx: An Automated Method to Port the CHARMM Additive Force Field to GROMACS.
J. Chem. Inf. Model.
András F. Wacha, Justin A. Lemkul
2022 J jnl
CHARMM-GUI Drude prepper for molecular dynamics simulation using the classical Drude polarizable force field.
J. Comput. Chem.
Abhishek A. Kognole, Jumin Lee, Sang-Jun Park, Sunhwan Jo, Payal Chatterjee, Justin A. Lemkul, Jing Huang, Alexander D. MacKerell Jr., Wonpil Im
2022 J jnl
TUPÃ: Electric field analyses for molecular simulations.
J. Comput. Chem.
Marcelo Depólo Polêto, Justin A. Lemkul
2020 J jnl
Ion Binding Properties and Dynamics of the bcl-2 G-Quadruplex Using a Polarizable Force Field.
J. Chem. Inf. Model.
Brian D. Ratnasinghe, Alexa M. Salsbury, Justin A. Lemkul
2019 — conf
Integrating Scientific Programming in Communities of Practice for Students in the Life Sciences.
PEARC
Alexa M. Salsbury, Anne M. Brown, Justin A. Lemkul
2018 J jnl
Molecular dynamics simulations using the drude polarizable force field on GPUs with OpenMM: Implementation, validation, and benchmarks.
J. Comput. Chem.
Jing Huang, Justin A. Lemkul, Peter K. Eastman, Alexander D. MacKerell Jr.
2018 J jnl
Polarizable force field for RNA based on the classical drude oscillator.
J. Comput. Chem.
Justin A. Lemkul, Alexander D. MacKerell Jr.
2016 J jnl
DIRECT-ID: An automated method to identify and quantify conformational variations - application to β
J. Comput. Chem.
Sirish Kaushik Lakkaraju, Justin A. Lemkul, Jing Huang, Alexander D. MacKerell Jr.
2015 J jnl
Implementation of extended Lagrangian dynamics in GROMACS for polarizable simulations using the classical Drude oscillator model.
J. Comput. Chem.
Justin A. Lemkul, Benoît Roux, David van der Spoel, Alexander D. MacKerell Jr.
2010 J jnl
Practical Considerations for Building GROMOS-Compatible Small-Molecule Topologies.
J. Chem. Inf. Model.
Justin A. Lemkul, William J. Allen, David R. Bevan
2009 J jnl
GridMAT-MD: A grid-based membrane analysis tool for use with molecular dynamics.
J. Comput. Chem.
William J. Allen, Justin A. Lemkul, David R. Bevan