Paul Saxe Email & Phone Number

Blacksburg, Va

Well, a new challenge is here! MolSSI (molssi.org) is an Institute, funded by NSF, to advance the broad field of molecular simulations, from quantum chemistry to molecular dynamics and beyond. MolSSI is at Virginia Tech, so a very nice environment near where I started.I have two rôles at the MolSSI. First, I am the lead software scientist so I use my experience and knowledge to help guide the other scientists and projects. Second, I lead the SEAMM project, which is a workflow environment for computational chemistry and materials science.Not surprisingly, SEAMM builds on my 40 years experience in the field and my interactions with hundreds of customers using molecular and materials modeling tools for a vast range of science and engineering projects. The goal of SEAMM is to build an open-source environment that is easy-to-use and very productive for users, and also a place where developers can release their codes, large or small, to a large user community, taking advantage of the other tools in the environment.

Angel Fire, Nm

In my 3-year run as CEO, I accomplished a great deal. We had by far the most profitable years in the company's history in 2014 and 2015, and I moved the company forward in its organization and particularly in establishing a marketing department. Yet in the long run, this was not enough, and with differing opinions about the direction forward, it became time for me to move on and let others try their approach. New challenges await!

Oceanside, California, United States

John Harris and I started Materials Design, Inc. in California, 12 Jan 1998 and shortly afterwards, joining with Jürgen Sticht and Erich Wimmer, starting Materials Design S.A.R.L. in France in order to have an equal presence in Europe and the United States, but effectively functioning as a single company.I designed and initially did all of the development of the company's main product, the MedeA environment for computational materials science and engineering. As the company grew we slowly added developers, though I always had a significant hand in the development of the product, and guided and managed the development team.The MedeA environment is composed of three components: the graphical front end and user interface, commonly called MedeA; the JobServer, which executes jobs submitted by users, storing the results in a database; and the TaskServer, which executes individual steps in workflows running codes such as VASP, LAMMPS and Gaussian. This allows multiple users to run MedeA on their personal computers, submit jobs to any number of JobServers accessible via the intra/internet, which in turn farm the computations to any number of compute servers.

San Diego, California, United States

When I joined, this was Biosym, became MSI and eventually Accelrys, and now has become BioVia.I managed and led the development of the computational tools: Discover, DMol, Delphi, Turbomole etc. covering MD, Hartree-Fock, DFT, Poisson-Boltzman electrostatics. The most important effort was the rewrite of the MD code Discover, the original FORTRAN code which originated in Shneior Lifson's lab at the Weizmann Institute, into C in 1991-1993. C-Discover, as it was called, was one of the first major MD codes written in C, and was also the first to use an internal Tcl (Tool Command Language) interpreter to provide the control language and access to the internal data structures, starting a trend that continues to this day, though with Python, not Tcl.

Pasadena, California, United States

I worked with the Founder, Prof. Bill Goddard of CalTech on the polymer and inorganic modeling codes PolyGraf and XTLGraf, learning so much about forcefields and materials science. After I left, BioDesign changed its name to Molecular Simulations, Inc (MSI) and in a few more years MSI merged with BioSym, so I was back to the same company.

I continued the development of the suite of quantum chemistry codes, porting and optimizing them for the Cray supercomputers. I also worked on their application in various areas

I worked in a group led by George Adams with Byron Lengsfield and Mike Page, and also with Dave Yarkony of Johns Hopkins. I developed from scratch a quantum chemistry package with SCF, including derivatives and second derivatives, and CI with gradients. Byron worked on MCSCF methods, Mike on methods for finding transition states. We worked with Dave on things like non-adiabiatic coupling matrix elements -- going beyond the Born-Oppenheimer approximation.

Phd, Theoretical Chemistry

Advisor: Henry F. (Fritz) Schaefer III

Bsc, Chemistry & Physics