CHARMM at 45: Enhancements in accessibility, functionality, and speed
Since its inception nearly a half century ago, CHARMM has been playing a central role in
computational biochemistry and biophysics. Commensurate with the developments in …
computational biochemistry and biophysics. Commensurate with the developments in …
Atom tunneling in chemistry
Quantum mechanical tunneling of atoms is increasingly found to play an important role in
many chemical transformations. Experimentally, atom tunneling can be indirectly detected …
many chemical transformations. Experimentally, atom tunneling can be indirectly detected …
Position-specific and clumped stable isotope studies: comparison of the Urey and path-integral approaches for carbon dioxide, nitrous oxide, methane, and propane
MA Webb, TF Miller III - The Journal of Physical Chemistry A, 2014 - ACS Publications
We combine path-integral Monte Carlo methods with high-quality potential energy surfaces
to compute equilibrium isotope effects in a variety of systems relevant to 'clumped'isotope …
to compute equilibrium isotope effects in a variety of systems relevant to 'clumped'isotope …
Enzymatic control of product distribution in terpene synthases: insights from multiscale simulations
In this opinion, we review some recent work on terpene biosynthesis using multiscale
simulation approaches, with special focus on contributions from our group. Terpene …
simulation approaches, with special focus on contributions from our group. Terpene …
Electrostatically Guided Dynamics The Root of Fidelity in a Promiscuous Terpene Synthase?
DT Major, M Weitman - Journal of the American Chemical Society, 2012 - ACS Publications
Terpene cyclases are responsible for the initial cyclization cascade in the multistep
synthesis of more than 60 000 known natural products. This abundance of compounds is …
synthesis of more than 60 000 known natural products. This abundance of compounds is …
The impression of a nonexisting catalytic effect: the role of CotB2 in guiding the complex biosynthesis of cyclooctat-9-en-7-ol
K Raz, R Driller, N Dimos, M Ringel… - Journal of the …, 2020 - ACS Publications
Terpene synthases generate terpenes employing diversified carbocation chemistry,
including highly specific ring formations, proton and hydride transfers, and methyl as well as …
including highly specific ring formations, proton and hydride transfers, and methyl as well as …
Chemical control in the battle against fidelity in promiscuous natural product biosynthesis: the case of trichodiene synthase
Terpene cyclases catalyze the highly stereospecific molding of polyisoprenes into terpenes,
which are precursors to most known natural compounds. The isoprenoids are formed via …
which are precursors to most known natural compounds. The isoprenoids are formed via …
Catalytic control in the facile proton transfer in taxadiene synthase
Y Freud, T Ansbacher, DT Major - ACS catalysis, 2017 - ACS Publications
Enzymes are highly efficient and usually very specific biocatalysts. However, some enzyme
families, such as terpene synthases, are inherently promiscuous due to the extremely …
families, such as terpene synthases, are inherently promiscuous due to the extremely …
Slow-starter enzymes: role of active-site architecture in the catalytic control of the biosynthesis of taxadiene by taxadiene synthase
T Ansbacher, Y Freud, DT Major - Biochemistry, 2018 - ACS Publications
Taxadiene synthase (TXS) catalyzes the formation of natural product taxa-4 (5), 11 (12)-
diene (henceforth taxadiene). Taxadiene is the precursor in the formation of Taxol, which is …
diene (henceforth taxadiene). Taxadiene is the precursor in the formation of Taxol, which is …
Classical and Quantum Modeling of Li and Na Diffusion in FePO4
Lithium diffusion in olivine phosphates has been widely studied both experimentally and
theoretically. However, nuclear quantum effects (NQEs) of the Li ions have not been …
theoretically. However, nuclear quantum effects (NQEs) of the Li ions have not been …