FROM MOLECULAR PHYLOGENETICS TO QUANTUM CHEMISTRY: DISCOVERING ENZYME DESIGN PRINCIPLES THROUGH COMPUTATION

From Molecular Phylogenetics to Quantum Chemistry: Discovering Enzyme Design Principles through Computation

First-Principles Analysis of Molecular Conduction Using Quantum Chemistry Software

We present a rigorous and computationally efficient method to do a parameter-free analysis of molecular wires connected to contacts. The self-consistent field approach is coupled with Non-equilibrium Green’s Function (NEGF) formalism to describe electronic transport under an applied bias. Standard quantum chemistry software is used to calculate the self-consistent field using density functional...

Discovering evolution through molecular evidence

lution—defined as descent with modification from a common ancestor as a result of natural selection acting on genetic variation—has traditionally been a challenge for most high school biology teachers and has become even more controversial and difficult recently. This is largely due to pressure against teaching evolution by many school boards, school administrators, and parents, and by a highly...

"principles of Phylogenetics: Ecology

I. Continuous characters – ancestral states Many traits of interest are measured on continuous or metric scales – size and shape, physiological rates, etc. Continuous traits are often useful for species identification and taxonomic descriptions; historically, they were also used in phylogenetic analysis through the use of clustering algorithms that can group taxa based on multivariate phenetic ...

Introduction to Quantum Information and Computation for Chemistry