Quantum Mechanical Conformational Analysis of β-Alaninemide Dipeptide

ISBN-13: 9783659894169 / Angielski / Miękka / 2020 / 136 str.

Nazia Siddiqui;Saleem Javed

Opis

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 beta-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.

O autorze

Siddiqui, Nazia
Dr. Nazia Siddiqui has done her B.Sc & M.Sc from CSIMU Kanpur and Ph.D Chemistry from Indian Institute of Technology Kanpur, India. She has qualified GATE with 98%. She has published many research papers and books in reputed international Journals including RSC and ACS. She has presented her work in India as well as in abroad many times.