Justin Lemkul

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Associate Professor

Virginia Tech

United States

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Recent Grants

Grant: Close

Exploring the Role of Electronic Polarization in Biomolecular Folding and Interactions

Open Date: 2019-08-01

Close Date: 2024-06-01

Grant: Close

Towards Computational Drug Design Against DNA G-Quadruplexes

Open Date: 2019-06-01

Close Date: 2020-09-01

Grant: Close

Exploring RNA Folding and Dynamics Using a Polarizable Force Field

Open Date: 2014-03-01

Close Date: 2017-03-01

Articles (16)

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2024

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2022

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2022

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2022

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2022

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2022

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2022

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2021

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2021

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2020

Collaborators (1)

Kylie Allen

Assistant Professor

Virginia Tech

UNITED STATES

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Justin Lemkul

Research Interests

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Recent Grants

Articles (16)

Introductory Tutorials for Simulating Protein Dynamics with GROMACS

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

Structural Dynamics of the Methyl-Coenzyme M Reductase Active Site Are Influenced by Coenzyme F430 Modifications

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

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

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

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

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

Ion-Dependent Conformational Plasticity of Telomeric G-Hairpins and G-Quadruplexes

Electronic Polarization at the Interface between the p53 Transactivation Domain and Two Binding Partners

TUPÃ: Electric field analyses for molecular simulations

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

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

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

Cation competition and recruitment around the c-kit1 G-quadruplex using polarizable simulations

Ion Binding Properties and Dynamics of the bcl-2 G-Quadruplex Using a Polarizable Force Field

Collaborators (1)

Kylie Allen

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