Welcome to the

Materials and Process Simulation Center

Directed by Dr. William A. Goddard III

Experimental Arm of MSC - PEER CENTER


  • New (6-2018) postdoc position in the area of protein modeling and drug discovery using molecular dynamics simulations (read full post description HERE)
  • MSC Conference will be held in June or July. Stay tuned for further announcements.

  • Older Announcements

    The objectives of the MSC:

    To develop methods required for first principles multiscale multi-paradigm based predictions of the structures and properties of proteins, DNA, polymers, ceramics, metal alloys, semiconductors, organometallics and to apply these methods to design new materials for pharma, catalysis, microelectronics, nanotechnology, and superconductors.

    Activities at the MSC:

    Research projects in the MSC are supported by industry (current sponsors include ChevronTexaco, Aventis Pharma, Berlex Biopharma, Nissan Motor Co., and Intel) and government (current sponsors include DARPA, DOE, ONR, NSF, NIH).

    These projects cover applications ranging from design of new drugs acting on G-Protein Coupled Receptors and incorporation of novel amino acids into biopolymers, to design of homogeneous catalysts for activation of CH4, to fuel cells (improved catalysts for anodic and cathodic processes and improved proton or oxygen transport membranes), to designing new molecular microelectronics materials, to nanoelectronics and self assembly on nanoscale systems, to new additives for wear inhibition in auto engines, to control of wax deposition in oil pipelines numerous, to new materials for fire fighting foams, to homeland security.

    The methods being developed include new functionals for quantum mechanics (QM) Density functional theory , new reactive force fields (FF) for molecular dynamics (MD), extracting free energies from MD, multiscale and multi-paradigm coupling of QM, FF, MD to gain first principles predictions of mesoscale and macroscale systems.

    Particular focus areas at the MSC:

    Biotechnology, Catalysis, Nanoscale Environmental Science and Technology, Fuel Cells, Multiscale Modeling, Molecular Dynamics, Mesoscale Chemistry, Molecular and Nanoelectronics, Reactive Force Fields

    MSC information

    Links for MSC Members and Associates

    Public information:
  • google
  • boron_tau_phase_cif_files.wag.caltech.edu
  • Group Page
    Information and links page for Caltech members of the center.

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    Last Modified $Date: 2014/03/05 14:15:06 $ by $Author: dlw $