Quantum Mechanical Conformational Analysis of β-Alaninemide Dipeptide

By Nazia Siddiqui

Bio molecules are crucial molecular components of biological systems that are responsible for various functions. These functionalities are intimately linked to their conformational preferences. Conformational analysis of N-acetyl N'-methyl β-alanineamide using multidimensional conformation analysis (MDCA) and potential energy scan (PES) techniques are studied in this book. This book consists of four chapters. Chapter 1 provides a brief introduction to the theoretical methods used and the molecular systems studied in this thesis.Chapter 2 provides a short overview of the theoretical methods employed in the current work. A concise explanation of the density functional theory (DFT), moller-plesset perturbation theory (MP2), implicit solvation method (mainly polarizable continuum model (PCM)) and molecular tailoring approach (MTA) techniques are presented here. In Chapter 3 various ab initio calculations using the density-functional (DFT), the second order Moller-Plesset perturbation (MP2) and self-consistent reaction field (SCRF). In Chapter 4 conclusion has given.

• Format: Paperback
• Language: English
• ISBN: 3659894168
• ISBN13: 9783659894169
• Release Date: June 2020
• Publisher: LAP Lambert Academic Publishing
• Length: 136 Pages
• Weight: 0.46 lbs.
• Dimensions: 0.3" x 6.0" x 9.0"