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This book is intended mainly for biochemists who would like to
augment experimentalresearch in thedomainofaminoacids
andsmallpeptideswith theoretical calculations at the ab initio
level. The book does not require a profound knowledge of
mathematics and quantum chemistry. It teaches one rather how to use
computer software such as the Gaussian programs and gives examples
of problems treated in this manner. Chapter 1 describes the
calculations and one of the programs used for ab initio work.
Chapter 2 describes calculations on small amino acids, such as
glycine and alanine. Chapter3discusses the biochemical
propertiesofGABA (gamma amino butyricacid), which isoneofthe most
important amino acids ofthe nervous system.Ab initio calculations
performed in order to study the structure of GABA are presented.
Chapter 4 discusses an amino acid related to GABA, namely DABA
(diaminobutyricacid), presentinginformation about itsstructureand
trans port properties. A number of amino acids, essentials in the
biochemistry of organisms, are discussed in Chapter 5. These acids
have been subjected to ab initio investigation. Proline, a special
amino acid as far as structure is concerned, is discussed in
Chapter 6. Chapter7discusses two sulfur-containingamino acids,
taurine and hypo taurine, presenting some experimental studies on
their mode of action and an ab initio study of their structure.
Startingwith Chapter8, small peptidesofgreat
importancearediscussed. Glucagon, a small peptide that plays a role
in diabetes, is the subject of Chapter 8. Chapter 9 discusses the
pheromone alpha factor, from an experimental and theoretical point
of view. Chapter 10 presents calculations on tight turns in
proteins."
1 Theoretical Background.- 2 Theoretical Calculations on Small
Amino Acids.- 3 Gamma-Aminobutyric Acid (GABA).- 4 The
Diaminobutyric (DABA), Delta Aminopentanoic, and Epsilon
Aminohexanoic Acids.- 5 Ab Initio Studies of Some Acids and Basic
Amino Acids: Aspartic, Glutamic, Arginine, and Deaminoarginine.- 6
Proline.- 7 Taurine and Hypotaurine.- 8 Ab Initio Calculations
Related to Glucagon.- 9 The Alpha Factor.- 10 Tight Turns in
Proteins.- 11 Some Small Peptides.- 12 Oligopeptides That Are
Anticancer Drugs.- Appendix Theoretical Studies of a Glucagon
Fragment: Ser8-Asp9-Tyr10.
The target audience for this book is the large number of researchers in organic chemistry, biochemistry, and molecular biology who want to augment their experiments with theoretical calculations. Given the current availability of sophisticated software, non-quantum chemistry practitioners can obtain accurate computational results and save much laboratory time. This book teaches the use of quantum chemical computer programs without going into complex mathematical details. The focus is on what kinds of biological problems can be solved by quantum chemical calculations and how to select the most appropriate methods.
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