Protein physics by advanced computational techniques: conformational sampling and folded state discrimination

Proteins are essential parts of organisms and participate in virtually every process within cells. Many proteins are enzymes that catalyze biochemical reactions and are vital to metabolism. Proteins also have structural or mechanical functions, such as actin and myosin in muscle that are in charge of motion and locomotion of cells and organisms. Others proteins are important for transporting materials, cell signaling, immune response, and several other functions. Proteins are the main building blocks of life. A protein is a polymer chain of amino acids whose sequence is defined in a gene: three nucleo type basis specify one out of the 20 natural amino acids. All amino acids possess common structural features. They have an α-carbon to which an amino group, a carboxyl group, a hydrogen atom and a variable side chain are attached. In a protein, the amino acids are linked together by peptide bonds between the carboxyl and amino groups of adjacent residues...