Molecular modeling methods in the study and design of bioactive compounds: An introduction

Abstract

This paper presents an introduction to the main methods used in molecular modeling calculations applied in the design of bioactive compounds. An introductory description of the two approaches methods predominantly used in molecular modeling studies is presented: the classical approach, which includes molecular mechanics and molecular dynamics; and the quantum mechanical approach, which includes ab initio and semi- empirical methods. We discuss how these methods can be applied to determine the molecular structure and properties from these compounds and how to make the best choice according to the problem being addressed. Keywords: