Computational Biochemistry

• Type: Chapter or Part of a Book
• Date: 2013

Authors

Brás, NF (Author) Other; Coimbra, JTS (Author) Other; Neves, RPP (Author) Other; Cerqueira, NMFSA (Author) Other; Sousa, SF (Author) Other; Fernandes, PA (Author) FCUP; Ramos, MJ (Author) FCUP

Book

Title: Reference Module in Chemistry, Molecular Sciences and Chemical Engineering

ISBN: 9780124095472

Indexing

ISI Web of Knowledge

Scopus - 0 Citations

Other information

Authenticus ID: P-00G-SV1

DOI: 10.1016/b978-0-12-409547-2.10833-9

Abstract (EN): Computational biochemistry is a broad scientific area of research that uses computation to get insight on biological molecules and their many interactions. These include proteins, carbohydrates, nucleic acids, lipids, and other mediators essential for cellular activity (including small compounds, metabolites, and cofactors). Computational biochemistry encompasses the structural and functional characterization of biosystems at the molecular level. This is often performed by employing different physical approaches, ranging from classical molecular mechanics to quantum mechanics. Extensive biochemical phenomena are explored by computational techniques to study the dynamics of biomolecules, molecular recognition, enzymatic reactions, cellular transport, conformational alterations, and kinetics of biochemical events, among many others.For many years, biochemistry has been elucidated mainly by different combinations of experimental techniques. However, since its beginning, and together with bioinformatics, which is more focused on methods and software applicable to store, retrieve, organize, and analyze biological data, computational biochemistry has emerged as a solid approach in deciphering the complexity of macromolecules.This article is divided in three main topics: (1) historical overview, (2) molecular dynamics of biomolecules, and (3) electronic structure calculations and hybrid quantum mechanics/molecular mechanic methods. We will provide a concise historical overview of the field and highlight relevant applications (from our group and others) and methodologies currently in use and some of the prospects for the computational modeling of biomolecules.

Language: English

Type (Professor's evaluation): Scientific