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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 ¿-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.
| Autorius: | Nazia Siddiqui, Saleem Javed, |
| Leidėjas: | LAP LAMBERT Academic Publishing |
| Išleidimo metai: | 2020 |
| Knygos puslapių skaičius: | 136 |
| ISBN-10: | 3659894168 |
| ISBN-13: | 9783659894169 |
| Formatas: | 220 x 150 x 9 mm. Knyga minkštu viršeliu |
| Kalba: | Anglų |
Parašykite atsiliepimą apie „Quantum Mechanical Conformational Analysis of ¿-Alaninemide Dipeptide: Quantum Mechanical Conformational analysis of N-acetyl N-methyl ¿-alanineamide“
