We do Research, Development and Application out of a sincere desire to improve the Human Condition. Our current focus is the application of Chemical Biophysics (both theoretical and experimental) to the quantitative analysis of cellular systems. Our goal is to provide insight into cellular processes and how they can be understood and manipulated to resolve conditions such as Ewing's Sarcoma. As we grow, we intend to enlarge our work portfolio while maintaining critical focus on a limited number of tasks to ensure success.
The KressWorks Foundation is a nonprofit, charitable 501(c)(3) corporation organized and operated exclusively for scientific and charitable purposes. Specifically, this organization has been formed to advance scientific research.
Computational Chemistry, Physics and Mathematical methods (Quantum Chemistry, Statistical Mechanics (Equilibrium and non-Equilibrium), Multi-scale Molecular Dynamics (reactive and classical), Quantum Molecular Dynamics, Chemical Kinetics, Lyapunov Stability Theory of Dynamical Systems, Non-equilibrium Thermodynamics , Dissipative Structure Methods, etc.) will be used to perform physical and chemical scientific research at the atomistic, molecular and bulk system levels for the characterization of and application to solutions of chemical, physical chemical, physical biochemical and physical cell biology problems necessary to understand and cure diseases and other problems of scientific interest.
Scientific research using Computational Chemistry is an activity that performs research that is carried on in the public interest. In particular, it will aid in cancer research and resolution of problems, unknowns, and further knowledge in other areas of science such as physical biology, physical chemistry and physical biochemistry. This will include the use of large scale information technology and software systems such as high performance computing clusters, visualization workstations and specialized software such as FireFly (Quantum Chemistry), LAMMPS (Multi-scale Molecular Dynamics) and IFrIT (A general purpose, multidimensional visualization and animation software).
We've studied, worked in, and produced results for subjects from quantum mechanics to astrophysics, software development to automotive engine control system design, human management systems to product development and production systems. Only the areas of study mentioned above truly give us the insight to understand WHY things do what they do and WHY they are what they are. That's why these areas are the focus of our Research.
Quantum Chemistry
Quantum Chemistry is the application of the concepts and methods of Quantum Mechanics to the solution of problems of chemical interest. Simply stated, Quantum Chemistry uses the basic principles of electrostatics and wave theory (subject to well defined approximations) to develop mathematical representations of atomic and molecular species. These mathematical representations can then be used to understand the chemical behavior of those atomic and molecular species both as static and dynamic systems - at the atomic scale.
Statistical Mechanics
Statistical Mechanics is the discipline that takes known behavior of how molecules interact (from Quantum Chemistry) and provides methods for scaling up that understanding so it can be applied to real world systems. For example, using Quantum Chemistry we can determine how two water molecules interact with each other. Using Molecular Dynamics (a Statistical Mechanics methodology derived from Classical, Newtonian Mechanics) and our knowledge of how two water molecules interact (i.e. the appropriate Force Field), we can simulate the real world behavior of a glass of water.
In addition, the use of Quantum Chemistry to develop generalized, reaction-inclusive Molecular Mechanics Force Fields (e.g. ReaxFF) allows us to use Molecular Dynamics and reactionally inclusive Force Fields to simulate chemically reactive systems over a long enough period of time so that we can actually approach an understanding and prediction of macroscopic behavior based upon the use of these Force Fields. Bill Goddard's group at Cal Tech have been doing marvelous work in this area and have allowed me access to some of their tools which I will use in my research.
Quantum Molecular Dynamics
As previously indicated, Quantum Chemistry uses the basic principles of electrostatics and wave theory (subject to well defined approximations) to develop mathematical representations of atomic and molecular species. The "well defined approximations" include
- nuclear motion can be fixed since we're only interested in the behavior of the electrons which move much faster than the nuclei
- each electron sees only the average effect of all the other electrons. Any individual electron interaction with another specific electron is ignored.
- the system of interest is static, i.e. doesn't change with time.
These assumptions are OK as long as we don't want to study the dynamic behavior of a chemical system, e.g. during a chemical reaction. Quantum Molecular Dynamics relaxes these assumptions and allows the study of dynamic chemical systems.
Note: Quantum Molecular Dynamics is an excellent tool for studying many systems. However, with the advent of reaction-inclusive Molecular Mechanics Force Fields, it may become less utilized.
Non-equilibrium Thermodynamics and Dissipative Structure Methods
Many physical systems in nature exhibit unusual, organized, apparently chaotic behavior. For example, some chemically reacting systems display bands of structure during their reaction which disappear when the reaction is complete. Water, when heated almost to the boiling point, exhibits 'filament' like moieties that move through the water and then dissipate. These manifestations of 'organized but apparently chaotic behavior' are illustrations of the physical phenomena Non-equilibrium Thermodynamics and Dissipative Structure Methods help us to understand.
A dissipative system is characterized by the spontaneous appearance of symmetry breaking (anisotropy) and the formation of complex, sometimes chaotic, structures where interacting particles exhibit long range correlations. The term dissipative structure was coined by Russian-Belgian physical chemist Ilya Prigogine, who was awarded the Nobel Prize in Chemistry in 1977 for his pioneering work on these structures. Simple examples include convection, cyclones and hurricanes. More complex examples include lasers, Bénard cells, the Belousov-Zhabotinsky reaction and at the most sophisticated level, life itself.
It is at that level, i.e. cellular physical biochemistry and biology of living organisms, we will be investigating the use of Dissipative Structure Methods and data visualization in an attempt to understand, from a fundamental Physical and Chemical perspective, processes like chromosomal translocation - a fundamental process in the development of cancers like Ewing's Sarcoma.