J
J. Antosiewicz
Researcher at University of California, San Diego
Publications - 22
Citations - 2836
J. Antosiewicz is an academic researcher from University of California, San Diego. The author has contributed to research in topics: Medicine & Chemistry. The author has an hindex of 14, co-authored 17 publications receiving 2783 citations. Previous affiliations of J. Antosiewicz include University of Houston & University of Warsaw.
Papers
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Journal ArticleDOI
Electrostatics and diffusion of molecules in solution: simulations with the University of Houston Brownian dynamics program
Jeffry D. Madura,James M. Briggs,Rebecca C. Wade,Malcolm E. Davis,Brock A. Luty,Andrew Ilin,J. Antosiewicz,Michael K. Gilson,Babak Bagheri,L. Ridgway Scott,J. Andrew McCammon +10 more
TL;DR: A general-purpose Brownian dynamics program that has been developed at the University of Houston is described in this paper, where the diffusion of flexible chains is modeled by the finite difference solutions of the linearized Poisson-Boltzmann equation.
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Prediction of pH-dependent properties of proteins.
TL;DR: It is suggested that the high protein dielectric constant improves the overall agreement with experiment because it accounts approximately for phenomena which tend to mitigate pKa shifts and which are not specifically included in the model.
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The determinants of pKas in proteins.
TL;DR: In this paper, the pKas averaged over NMR structure sets are more accurate than those based upon single crystal structures, and use of atomic parameters optimized to reproduce hydration energies of small molecules improves agreement with experiment when a low protein dielectric constant is assumed.
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Computing ionization states of proteins with a detailed charge model
TL;DR: Application to four proteins whose crystal structures are known shows that the detailed charge model improves agreement with experimentally determined pKas when a low protein dielectric constant is assumed, relative to the results with a simpler single‐site ionization model.
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