M
Malcolm E. Davis
Researcher at Bristol-Myers Squibb
Publications - 29
Citations - 3572
Malcolm E. Davis is an academic researcher from Bristol-Myers Squibb. The author has contributed to research in topics: Protein ligand & Poisson–Boltzmann equation. The author has an hindex of 22, co-authored 29 publications receiving 3471 citations. Previous affiliations of Malcolm E. Davis include University of Houston.
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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Electrostatics in biomolecular structure and dynamics
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Computation of electrostatic forces on solvated molecules using the Poisson-Boltzmann equation
TL;DR: In this article, an accurate method for computing the forces acting in a system governed by the Poisson-Boltzmann equation (PBE) is presented. But the method is not suitable for the case of a high dielectric aqueous solvent on the solute surface.
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Solving the finite difference linearized Poisson‐Boltzmann equation: A comparison of relaxation and conjugate gradient methods
Malcolm E. Davis,J. A. McCammon +1 more
TL;DR: The incomplete Cholesky conjugate gradient (ICCG) method of Meijerink and van der Vorst has been found to be superior to relaxation methods, with at least a factor of two improvement in speed, and only a 50% increase in storage.
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A Comparison of Particle-Particle, Particle-Mesh and Ewald Methods for Calculating Electrostatic Interactions in Periodic Molecular Systems
TL;DR: In this paper, the Particle-Particle Particle Mesh (PPPM) and Ewald methods for calculating electrostatic interactions in periodic molecular systems were compared. But the Ewald method requires significantly less computational effort than the PPPM and scales almost linearly with system size.