Examples of calculated data obtained for Alanine

Biochemical software
chemical structure, chemical structure of water, chemical bonding and molecular structure class, chemical formula of water
Three-dimensional structure of Alanine molecule
Gausian
Dipole moment (field-independent basis, Debye):
X= -13.2600 Y= -2.1934 Z= -1.7518 Tot= 13.5539
Mulliken charges:
1 N -0.823573
2 C -0.270550
3 C 0.755468
4 O -0.714810
5 C -0.577718
6 H 0.298340
7 H 0.195021
8 H 0.229822
9 H 0.305999
10 H 0.412472
11 H 0.440528
12 H 0.440480
13 O -0.691479
Chem


N 0.568 [N(1)]
C 0.071 [C(2)]
C 0.624 [C(3)]
O -0.664 [O(4)]
C -0.127 [C(5)]
H 0.046 [H(6)]
H 0.046 [H(7)]
H 0.045 [H(8)]
H 0.043 [H(9)]
H 0.113 [H(10)]
H 0.114 [H(11)]
H 0.115 [H(12)]
O -0.992 [O(13)]
V(min)= 136,77 V(max)=3835,94 cond(D)2.8989
We have established a relationship between the frequency of the vibrational spectrum of a molecule and its stability, as well as separately formulated a criterion for analyzing the conformational mobility of a polyatomic molecule in the IR region.
This video presents the Alanine molecule, its vibrational spectrum, minimum and maximum frequencies, the formula for determining the stability coefficient
#deeplearning #artificialintelligence #healthcare #energy #healthcare

Direction of affinity change
A value lg(cond(W)) that shows the stability of a biological complex and shows the direction of change in the affinity of a dimer under various mutations.

Examples using small molecules are given below

Made on
Tilda