Center for Computational Molecular Sciences

The overarching goal of the Center for Computational Molecular Sciences (CCMS) is to develop an atomistic understanding of processes and transformations in complex molecular systems in chemistry, biochemistry, and materials. As a result of the development of such understanding, one can provide organizing principles for experimental data, guide new experiments in the most productive directions, and in the longer term provide reliable modeling and design tools for advanced materials. The ability to meet these goals has accelerated enormously in recent years through a coalescence of several factors. Specifically, it is an integration of elements that is key: implementation of state-of-the-art theoretical approaches, development of advanced computational algorithms, and use of large-scale computational platforms.

The systems and processes considered by the researchers associated with the CCMS cover a broad range, but focus on fundamental science. The areas currently include:

• nanoscale self-assembly
• protein stability, association, and mechanics
• molecular reaction dynamics and chemical catalysis
• structure and dynamics of molecular electronic materials

These high-level efforts are supported by a blend of skills and expertise, including as essential a knowledge of applied math, numerical methods, and simulation algorithms, and equally the complementary expertise of theoretical chemistry, including quantum and classical theories of dynamics, theory of interfacial phenomena and transport, quantum electronic structure theory, and molecular biophysics.