The Lemkul Lab uses computational modeling and simulation approaches to study biomolecular structure-function relationships and engage in computer-aided drug design. Our main focus areas are on amyloidogenic and intrinsically disordered proteins, DNA and RNA G-quadruplexes, and phospholipid membrane systems. Our work is primarily driven by the Drude polarizable force field as we are particularly interested in electrostatic properties of these systems.
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cgenff_charmm2gmx
cgenff_charmm2gmx PublicPython scripts to convert CGenFF stream files to GROMACS format
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gmx_tutorials_jpcb
gmx_tutorials_jpcb PublicInput files for GROMACS tutorials written for the Journal of Physical Chemistry B
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gamd-openmm-charmm-drude
gamd-openmm-charmm-drude PublicForked from mdpoleto/gamd-openmm
Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calculations of biomolecules. It works by adding a harmonic boost p…
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- toppar_c36_releases Public
Lemkul-Lab/toppar_c36_releases’s past year of commit activity - drude_silcs_scripts Public
Scripts to run in house protocol of SILCS with the Drude polarizable FF in the absence of GCMC/MD
Lemkul-Lab/drude_silcs_scripts’s past year of commit activity - tupa Public Forked from mdpoleto/tupa
TUPÃ was developed to analyze electric field properties in molecular simulations
Lemkul-Lab/tupa’s past year of commit activity - gamd_livecoms_tutorial Public
Lemkul-Lab/gamd_livecoms_tutorial’s past year of commit activity - gmx_tutorials_jpcb Public
Input files for GROMACS tutorials written for the Journal of Physical Chemistry B
Lemkul-Lab/gmx_tutorials_jpcb’s past year of commit activity - gamd-openmm-charmm-drude Public Forked from mdpoleto/gamd-openmm
Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calculations of biomolecules. It works by adding a harmonic boost potential to smooth the potential energy surface and reduce system energy barriers. http://miao.compbio.ku.edu/GaMD/
Lemkul-Lab/gamd-openmm-charmm-drude’s past year of commit activity - .github Public
Lemkul-Lab/.github’s past year of commit activity
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