El laboratorio más limpio: la computación atomística y las ciencias naturales

Abstract

THE BIRTH OF ATOMISTIC COMPUTING AND ITS APPLICATIONS ARE THE FOCUS OF THIS ARTICLE. A BRIEF ACCOUNT OF THE UNFOLDING OF THIS FIELD AS A BRANCH OF SCIENTIFIC COMPUTING IS PRESENTED, AND A POINT OF CONTACT BETWEEN THESE TECHNIQUES AND THEIR REAL-WORLD COUNTERPART, X-RAY DIFFRACTION, IS ESTABLISHED. GRAPHITE AND PROTEIN FOLDING LET US PEEK IN THE FIELD OF APPLICATION OF THESE POWERFUL TECHNIQUES.