[PDF] Rationalizing the diversity of amide–amide H-bonding in peptides

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Rationalizing the diversity of amide

LIDYL, -Saclay, 9119 Gif

Abstract

Natural Bond Orbital (

2

1. Introduction

The 1

5, 6

-3, 4 10 4, -7 7 4, - 9 10, 12

10, 11, 13

14, 20 -17, 18, 30 -31, 32peptides

33
34, 35
36
39
40

41, 42

3

37, 39 43, 44

45, 46 47)
48

45, 46

49
called ͞ǀan der Waals bonding_,52 ). 49 37
--

45, 46 45,

4 5

2. Methodology

2.1 Benchmark set

The present benchmark study is focused on

trans-41, 42

14, 20, 23, 27, 29

21, 22, 24, 25 --17, 30, 31

30

Most of the 58, 59

14, 17, 20 60
63
Fig 6

2.2 NBO analyses and diagnostics

After 45, 46, 49

- 59
N-

2.2.1 Nomenclature and computational details:

The NBO

a ͚natural Lewis structure͛ depiction of the waǀefunction. The waǀefunction is optimally

transformed into ͞core" or ^
o
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v