J
Jeffry D. Madura
Researcher at Duquesne University
Publications - 143
Citations - 43451
Jeffry D. Madura is an academic researcher from Duquesne University. The author has contributed to research in topics: Docking (molecular) & Antifreeze protein. The author has an hindex of 39, co-authored 143 publications receiving 38515 citations. Previous affiliations of Jeffry D. Madura include National Center for Atmospheric Research & University of Pittsburgh.
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Comparison of simple potential functions for simulating liquid water
TL;DR: In this article, the authors compared the Bernal Fowler (BF), SPC, ST2, TIPS2, TIP3P, and TIP4P potential functions for liquid water in the NPT ensemble at 25°C and 1 atm.
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Optimized intermolecular potential functions for liquid hydrocarbons
TL;DR: Optimized intermolecular potential functions have been determined for hydrocarbons through Monte Carlo simulations of 15 liquids: methane, ethane, propane, n-butane, isobutane, NOPANE, isopentane, NEOPENTANE, cyclopentANE, N-hexane, 1-butene, cis-and trans-2-butenes, and benzene as discussed by the authors.
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Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew
Hans W. Horn,William C. Swope,Jed W. Pitera,Jeffry D. Madura,Thomas J. Dick,Greg L. Hura,Teresa Head-Gordon +6 more
TL;DR: A re-parameterization of the standard TIP4P water model for use with Ewald techniques is introduced, providing an overall global improvement in water properties relative to several popular nonpolarizable and polarizable water potentials.
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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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Temperature and size dependence for Monte Carlo simulations of TIP4P water
TL;DR: In this article, a series of Monte Carlo simulations has been carried out to characterize the temperature and size dependence of the results for liquid water using the TIP4P potential function.