Nghiên cứu hiệu quả của thuốc kháng HIV trên cơ sở tương tác của một số chất ức chế protease với HIV protease bằng lý thuyết

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+_$%:I% 8
+8&h%:I% 8
+=/C &:I% =

+F#C%:I% F
+H:i::I% H
+d%C ::I% d
+T5: ):I% T
Luận văn thạc sĩ khoa học
+j5k_l]mnopqr8
+j5k_l8
++^Qgs5_q]Qgs5_q+=8+
+^_KTt]m]_Qt=K8
+8rpu_vGw_5gq8F
Gwx]mxqy8H
Gxqrlz_]_g{8H
+Gxqrlzg_q]_g{=K
Gxqrlz_5_]_g=
8GxqrlzQ6_]_g==
=GxqrlzgQ]_g=d
FGxqrlzq_]_gFK
HGxqrlz|]_gF
dGxqrlz_g]_gFF
TGxqrlz5g]_gFT
Kr]^}r_k~•w]m_]<
gqQQH+
GwyH8
m__lGxqHF
PHỤ LỤC
Nguyễn Thu Hằng Cao học K20 Hóa học
+
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MỞ ĐẦU
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CHƯƠNG 1

TỔNG QUAN
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[ ]
ρ
°
K v
EE ≤
4+7
 #2J
[ ]
ρ
°
v
E
@0C%./0/e@YD*"2–B\%4H7%a)0-UI`%
)-„@,B%.C["P:0/;J
[ ]
K
EE
≥Ψ
5U: „@,) WS
ρ
°
D*"
2–

v
°
ƒ:/%@#
H
•
I00/;J
Ψ
°
ƒ"J•2Y"$—0/Z"#B0%#*
.#0%II1-{
[ ] [ ] [ ]
ρρρρ
vvHK
EEFdvH ≥=+=ΨΨ
∫
°°
7474
°
°
•
°
rrr
4++7
%‚;ZXf‚I%"P:
[ ]
ρ
v
E
ƒ)-„@,B%.C[4H72†% %/123 N*%K
#‚/”)-„@,'2–

[ ]
∫
=−− K7ª744« NdE
v
rr
ρµρδ
4+7
"—I`%487;›$92.C !Q)@& <: :&{
[ ]
[ ]
74
74
74 r
r
r
δρ
ρδ
δρ
ρδ
µ
HK
v
F
v
E
+==
4+87
N%@Yµ2Y"b%@0#*.
.)B%."XD*"6
G

LρM4+87;›@0/3C !"XD*""P:/1
23&@&" # N*%K), “6
G
LρM #C !4+872Y"D*"2–
23"@1CI`%.I4 7±2%a)2J"J•:@06
G
LρM@0/3C%./0/'YC
4)%I& ;:@h)"%#:@7"P:ρ4 73f%"J/3$N‰/%4>2?#‹"
"XD*"72•%I`%6
G
LρM!"?:"J•*C$ACC*C0-"#/3V
BSfŸ !4+87@0C !";\"P:@,) 0//123
Nguyễn Thu Hằng Cao học K20 Hóa học
T
Luận văn thạc sĩ khoa học
1.1.1.5. Mật độ electron và hàm sóng
\ „2” !B0-ƒ/123&@&" #D*"2–2%*X"S"P: N
*%Kƒ2‹"B%V@0e@Y N*%K56;Z$Af*%%V/Xf‚B%•)
4 &C &;&:B%@%-7"P:/123&@&" #2•"•f‚eB%•)$%‡/3/1230#2J
B“"*"0/;JBS2•%DW"P::/%@#4++7"P:#*@YZG€C‚%
/1230#"-f‚B%•)123@0f‚B%•)4I<7.)J@0/123cf.I`%0/
;J N*%KBS2•%DW"P::/%@#
∑∑∑
<==
++∇−=
N
ji
ij
N
i

ii
N
i
r
vH

747
+

4
•

+

r
 4+=7
 #2J
∑
−=
α
α
α
i
i
r
Z
v 74r

123ρ4 7@0f‚B%•)4<7.)
∫

=≥ Ndrrr 74ƒK74
ρρ
I0
∞<∇
∫
rr d
+
+¥
74
ρ
 4+F7
3$N‰/%2Y": %/:2: :4TdK7;Z$A#B%: U"
")¨ƒ@%„A"ƒC®"#BSfŸ/123#‚/”2%a)f%V4+F7
]0BSfŸ/123'"J•2Y"B%•)$%‡B\%
+
7474 xx
k
M
k
k
ψλρ
∑
=
4+H7
 #2JK²λ
f
²ƒ
N
M
k

k
=
∑
λ
I`%BSfŸ;•)-„³.)£/123cf.
I`%/32–W"B1"D
1.1.1.6. Mẫu Thomas-Fermi-Dirac
 #/3V&@&" #I`%:/%@#2Y"D*"2–B\%487ƒe@Y
 N*%KQƒ0/;JΨI0/123&@&" #ρ4 7ƒ"?:2” !B0-\ „
“ρ4 7D*"2–I4 7ƒI0e@YQLρM±ρ4 7@0@‰%%‚%"P:)-„@,'2–
Nguyễn Thu Hằng Cao học K20 Hóa học
K
Luận văn thạc sĩ khoa học
4+7 #2JD)S%V[Z: :&@0#*.µI0"©BW"4K7QLρM
@0C%./0/4H7"J•I%.@N%0
[ ] [ ] [ ]
ρρρρ
ee
VdvTE ++=
∫
rrr 7474
4+d7
 #2JLρM@023eI0]
&&
LρM@0e@Y*"&@&" #>"'2%•
"P:]
&&
LρM@0.#)@#/BD*"2–B\%¡LρM4+K7
]S2a@0XLρMI0C>C%"'2%•"P:]
&&

LρM9)#/:;<6& /%f%
2%•2”X>2?]
&&
LρMB“¡LρMI0@S-LρMœ@,) fX&@&" #C[B•
2ˆS4Q7f€*"9)#/:;<6& /%<5% :"4657"SC1
LρM"P:@,) 6I0I`%>2?]
&&
LρM„/I0#¡LρM"€W"e@Y
 :#2'%"P:fX&@&" #2ˆS"#$—"*"2*//[-&@&" # #)-„ZI0
C[Zf€C‚%@0fX2ˆS{
[ ] [ ] [ ]
ρρρ
KJV
ee
−=
4+T7
 #2J
[ ]
+
+
+ƒ
+
74

8

rrrr dd
r
K
ρρ

∫
=
4K7
@00/e@Y :#2'%6
:)f%B%.2'%C  ! „ƒ"?:)2Y""€W"23e
#/:;<6& /%4H7I0e@Y :#2'%
[ ]
rr dCK
xD
74
¥8
∫
=
ρρ
I`%
HdFK7

4
8

¥
==
π
x
C
47
47"X@0"€W"e@Y :#2'%5% :"
1.1.3. Phương pháp Kohn-Sham [8]
G#I0:/%‚2–2:"*"#B%:I0#B0%#*&#"*"/023e
"J•2Y"X2%‚ƒ"XD*"I`%/3C>%V)"• ;›2Y";Z@,B'

;);:)”-Bc2>)B“B%•)W""XD*""P:23e N*%K{
Nguyễn Thu Hằng Cao học K20 Hóa học

Luận văn thạc sĩ khoa học
ii
N
i
i
T
ψψω
+
+

∇−=
∑
 4+7
 #2Jψ
%
I0
i
ω
@>@Y@0#B%:;C%U%„4:) :@7I0´@V@SC2>-"P:J
)-„@,:)@%2†% % “K≤
%
≤I0@,) #&B& <G#2‚/B‚# “
@0/3C%./0/"P:/123&@&" #'
+
7ƒ474
∑∑
=

s
i
N
i
i
sn rr
ψρ
47
]`%BSfŸV*"0#"?:():[/2a)"J/3;•BS2–"*";•N
 #4+7I047G#I0:/2”"• : “"J•D[-$U@,) $U:
 „"*""€W"2%‚ƒf,%V);ƒ"A•@0{
[ ]
ii
N
i
s
T
ψψρ
+
+

∇−=
∑
487
I0
+
7ƒ474
∑∑
=
s

i
N
i
srr
ψρ
4=7
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[ ] [ ] [ ]
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$‡$02:%V)W():0-I0#/0C‚%;Z$ACC*C_2•X
B';)
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=
Luận văn thạc sĩ khoa học
8 G/\2•%I`%"*"%„"W)IaQ

R
I0;›"#ρI0Q"XD*".)"JQ
R
"XD*"ˆ‰%$N"P:Q
R
"-"Jf‚e@%„A"2Y"#0%V
= ]!0/.I
&hh
4 7f€"W:;C%&@&" #„@‰%%‚%"P:C !
48T7;›;)-B%.fŠCƒW"@0I`%/O%%* –ε
%
;›"J:%@‰%%‚%23"@1C"J"—
C>f€%:4;C:%:@7?"J•2Y""b@0
ψ
%
4 7α4;7I0
ψ
%
4 7β4;7]`%
 ‰YC"J;•&@&" #"·ƒ;•&@&" #"J;C%αB“;•&@&" #"J;C%βI0
I1-
+
74+74+74+74
∑
===
N
i
i
rrrr
ψρρρ

βα
4==7
I0I`% ‰YC;•&@&" #@¸ƒ
747474 rrr
βα
ρρρ
+=
4=F7
\2[-ρ
α
4 7"•f*"ρ
β
4 7#B%:$*"/€‚0-#0#0 —I`%6ƒ
Gf*"6IaB‚"S()* !$9`%"*"C !4==7I04=F7
1.1.4. Mật độ cục bộ và các gần đúng của E
XC
[8]
•@0/ …C !Gƒ"?:">B%.2Y"$N‰/%"P:
Q
R
)-I1-ƒ2[-@0/3"€I%V"U";UfJfeI0@02%•//S)"•"P:@,
) C%./0//123%V2N%:)2[-@0/3;•CC*C>2?
Gần đúng LDA
2” !B0- #C>Ia/9)6I065ƒ"€W"fX&@&" #2ˆ
SQ2Y"$—"A"B32•12Y"C%./0/
6
2•%I`%23e{
[ ]
dH++74
K


ƒ74
¥++¥=
===
∫
πρρ
FFTF
CdCT rr
4=H7
I0C%./0/5% :"
[ ]
HdFK7

4
8

74
¥¥8
===
∫
π
ρρ
XXD
CdCK rr
4=d7
Nguyễn Thu Hằng Cao học K20 Hóa học
F
Luận văn thạc sĩ khoa học
2•%I`%e@Y :#2'%]!23e
;

LρM2”2Y"DZ@,"XD*" #;
2ˆGƒ„:"J•$—"€W"Q %„"#C>":B%."P:C>"†@N%
"P:C%./0/e@Y?:2:I0#/3>2?"A"B34572•%I`%
e@Y(): :#2'%{
[ ]
rr dE
XC
LDA
XC
7474
ρερρ
∫
=
4=T7
 #2J
74
ρε
XC
"• :e@Y(): :#2'% „N"P:Q"J/1
23ρ.(): :#2'%W #48+7f%2J;›@0{
δρ
ρδε
ρρε
δρ
δ
74
747744
74
74
XC

XC
LDA
XC
LDA
XC
r
E
v rrr +==
4FK7
I0C !#B%:G"J$N
iii
LDA
XC
vdv
ψεψ
ρ
=








+
−
++∇−
∫
74¦

¦
7¦4
74
+
rr
rr
r
r
4F7
@‰%%‚%UYC"P:C !0-D*"2–>2?5G#<:/:-2Y"
b%c@0CC*C5
5"J•$—"#"*"V"JB%.%„/123&@&" #"1/
f€•$—"#"*"V"JXf€2ˆS":#"*")-„Z#‹"
C[Z
!//3"*"D*"2–‰/%Q
R
@03%$)"X"P:@,) 0/
/123%V:-•fc"CA"Œf%./f) "P:52”"J%a)"*"%.C
"1f*":)
 `".ƒ‰%:*"ε
R
0ε
R
I0ε

W"@0{
747474
ρερερε
CXXC
+=

4F+7
C> :#2'%2”B%.$U: „C%./0/e@Y :#2'%5% :"
¥¥
7

4
8

7474
π
ρρε
=−=
XXX
CrC
4F7
Nguyễn Thu Hằng Cao học K20 Hóa học
H
Luận văn thạc sĩ khoa học
I0 
[ ]
rr dKE
D
LDA
X
¥8
¥
747

4
8


∫
−=−=
ρ
π
ρ
4F87
¥
774

4 r
ρ
π
−=
LDA
X
v
4F=7
&#CC*C>2?4&& :@%i&$ :$%&:CC #D%/:%#7/3
0/64;72Y"B';)I0#4F87ƒ.:"J4& $&¹ƒs)&TdF7{
ρ
ρ
ρ
π
F
GGA
X
k
ssFdE
+

74
74747

4
8

¥8
¥
r
rr
∆
=−=
∫
4FF7
I`% 
=¥F+¥+
7+K8+TF47474 ssssFk
F
+++==
ρπ
 4FH7
&#!5WI`%f%64;7£*"$Nf*":)
"P:64;7"-2”2Y"2aD)S
&#CC*CC[X"I&";J4¹:I&<I&"# ::@-;%;7e@Y
R2Y"C[X"0"*""S)Z"JB`";Jf*":)4: &I0& $&¹
THH7
[ ]
74
7+4


k
k
XCXC
E
d
E
∫
=
π
ρ
4Fd7
 #2J 
[ ]
74
8
+

74
+

K
−=
∫
k
k
k
λ
π
λ
S

N
dE
XC
4FT7
f@0I&"f€%:2‚#2Y"D*"2– #B%•)W"B%.2'%6#) %& "P:4
+
7
<
{
4HK7
J•S-CC*C"J;U"‚%%./:%a),•:;#I`%
5 #X#*e@Y@%„f."P:C[ZXI!2%a)0-„56
2Y";Z$A%a) #J:X#*I0#Œe/>2[-•@Y0/
 #@#N%0/e@„2*f• #2J0//&:E@00/2Y";Z
$A%V)()‚
Nguyễn Thu Hằng Cao học K20 Hóa học
k
k
rrk
de
r
i 74
+

+
+
8
7+4

−

∫
=
π
π
d
Luận văn thạc sĩ khoa học
Hàm meta –GGA [18]
Œ0/CA)3"%a)I0#€%B*f)IU" #/123;C%I0
/12323ef)IU" ##*Z:C@:"&ƒ2Y"b%@00//&:E
5N0/ „;:){
+
4 7 4 ƒ ƒ ƒ 7
xc xc
E r l d
ρ ε ρ ρ ρ τ
≈ ∇ ∇
∫
r
4H7
 #2J/123e@Y23e
τ
@0{
+

+
i
i
τ ϕ
= ∇
∑


1.1.5. Phương pháp cấu trúc electron (electronic structure) [2]
C*C"S) ?"&@&" #;Z$A"*"2–@)1"b"@YZ:-
"#I1@,"'2%•@0/";\X#*e@YI0"*"X"S@%„():"J•
)2Y"B“"*"%‚%C !" ž$%& {
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)%V/"XD*"@0 SCW"NCƒf€U".*"CC*C"S) ?"
&@&" #2Y"2‹" B“CW"X#*>2?"P:"?J:%
CW""P )@0CC*CB*f%%V/I0CC*CBE%%%#
1.1.5.1. Phương pháp bán thực nghiệm
*"CC*CB*f%%V/"J)2%•/@0%‚/B`‰%%:X
#*"J•*C$AX"#"*"C[Z@`)-f.()‚)2Y"œ"*"C
C*C0-f€"XD*"B“CC*CB<%%%#f.()‚2J“/ #
%`%N"#CŠC2•DŠ2#*"*"()* !J:b" #"*"CC*C0-ƒ
"*":/;•U"%V/:-.I%V"X#*"*"X"C[CW"NC2)>@,
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f*":)ƒ|_5q¥ƒ|_5q¥;ƒ_5q¥ƒ*"CC*C0-
U"%V2•%:ƒ")"SCŒf.()‚2–@Y"J•"SC1
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 #2%a)f%V@0"*"€;•C—YC•I`%Vf‚#;*
Phương pháp PM3 (Parametric Model 3)
C*C:/;•#*@N%"#CC*C4);%#$&@7ƒ
 #2J"B‚@0$U: „I%V"B ():;UD&CPI%C[%Œ::%)-„Z
455q755q4&@&"#h5%:#/%"5%hh& &%:@qI& @:C7%Œ@N%S"‚"*";•
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$A2•X#*"*"C[ZŒ)"ƒ#0% :J"-2Y":/;•2•X#*
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1.1.5.2. Phương thức tính toán lượng tử ab initio
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;•“;•I1@,I1•"*;*±f•%@Yƒ2%VX""P:&@&" #I0N
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1.1.6. Gần đúng obitan phân tử [2]
1.1.6.1. Thuyết obitan phân tử 
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1.1.6.2. Hệ hàm cơ sở
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