E. Coli AlkB catalyzes the direct dealkylation of various alkylated bases in damaged DNA. The
diffusion of molecular oxygen to the active site in AlkB is an essential step for the oxidative …

Ten-eleven translocation (TET) enzymes catalyze stepwise oxidation of 5-methylcytosine (mC)
to yield 5-hydroxymethylcytosine (hmC) and the rarer bases 5-formylcytosine (fC) and 5-…

Almost 50 years have passed from the first computer simulations of water, and a large number
of molecular models have been proposed since then to elucidate the unique behavior of …

The matrix-2 (M2) protein from influenza A virus is a tetrameric, integral transmembrane (TM)
protein that plays a vital role in viral replication by proton flux into the virus. The His37 …

Ten-eleven translocation 2 (TET2) is an Fe/α-ketoglutarate (α-KG) dependent enzyme that
dealkylates 5-methylcytosine (5mC). The reaction mechanism involves a series of three …

We present Tinker-HP, a massively MPI parallel package dedicated to classical molecular
dynamics (MD) and to multiscale simulations, using advanced polarizable force fields (PFF) …

Progression from a preleukemic state to transformation, in the presence of TET2 mutations,
is coupled with the emergence of inflammation and a novel population of inflammatory …

The development of AMOEBA (a multipolar polarizable force field) for imidazolium based
ionic liquids is presented. Our parametrization method follows the AMOEBA procedure and …

Distributed multipoles obtained from the Gaussian electrostatic model (GEM) have been
previously shown to be amenable for use in the AMOEBA force field [JCTC(2012) 12, 5072]. …

Lithium-ion batteries are widely used in various areas including portable electronics, electric
vehicles, and aerospace applications, due to their high energy density, low selfdischarge, …