US 2025/0157593 A1Published application

Reaction-path search program, reaction-path search system, and reaction-path search method

AssigneeNational University Corporation Hokkaido University

InventorSatoshi MAEDA

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Abstract

A reaction-path search system calculates a reaction path in a structure formed of multiple atoms as a change in a structure represented by a positional relationship of the multiple atoms. The reaction-path search system including: a structural change calculation unit which calculates a change in the structure in which a result of a function FAFIR(Q) is at the minimum; a differential coefficient calculation unit which calculates at least one of a second differential coefficient b or a third differential coefficient a of E(Q) at the positions of the multiple atoms; and an equilibrium state change calculation unit which causes the structural change calculation unit to calculate the change in the structure in transition from the first equilibrium state to the second equilibrium state, prior to the other fragment pairs with lower priority than the fragment pair with higher priority based on the magnitude of a and b.

Claims7

Dependent claims

A reaction-path search program for causing at least one computer to function as a reaction-path search system which is configured to calculate a reaction path in a structure formed of multiple atoms as a change in a structure represented by a positional relationship of the multiple atoms,

the reaction-path search system including:
a structural change calculation unit which is configured to calculate a change in the structure in which a result of a function FFAIR(Q) of an equation 1 calculated based on an equation 2 is at the minimum, where, in regard to a fragment pair of a fragment A composed of N1 (N1 is a natural number) atoms sampled from the multiple atoms and a fragment B composed of N2 (N2 is a natural number) atoms sampled from the multiple atoms and different from the atoms of the fragment A, potential energy at a geometric parameter Q indicating positions of the multiple atoms is E(Q), distance between s-th (s is a natural number satisfying s≤N1) atom belonging to the fragment A and a t-th (t is a natural number satisfying t≤N2) atom belonging to the fragment B is rst, Rs and Rt are covenant radii of the s-th atom and the t-th atom, respectively, ρ is either +1 or −1, and p and α are constants;
F
A
⁢
F
⁢
I
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R
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Q
)
=
E
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(
Q
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+
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∑
s
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A
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∑
t
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B
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ω
st
⁢
r
s
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t
∑
s
∈
A
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∑
t
∈
B
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(
Equation
⁢
1
)
ω
st
=
[
R
s
+
R
t
r
s
⁢
t
]
p
(
Equation
⁢
2
)
a differential coefficient calculation unit which is configured to calculate, for each of the fragment pairs formed of different combinations of atoms, at least one of a second differential coefficient b or a third differential coefficient a of E(Q) at the positions of the multiple atoms, which correspond to a first equilibrium state that is one of equilibrium states where E(Q) takes a local minimum value;
and
an equilibrium state change calculation unit which is configured to cause the structural change calculation unit to calculate the change in the structure in transition from the first equilibrium state to a second equilibrium state that is one of the equilibrium states, prior to the other fragment pairs with lower priority than the fragment pair with higher priority based on the magnitude of a and b calculated by the differential coefficient calculation unit among the fragment pairs.

76 more elements

A system for calculating a reaction path in a structure formed of multiple atoms as a change in a structure represented by a positional relationship of the multiple atoms, the system comprising:

a structural change calculation unit which is configured to calculate a change in the structure in which a result of a function FAFIR(Q) of an equation 1 calculated based on an equation 2 is at the minimum, where, in regard to a fragment pair of a fragment A composed of N1 (N1 is a natural number) atoms sampled from the multiple atoms and a fragment B composed of N2 (N2 is a natural number) atoms sampled from the multiple atoms and different from the atoms of the fragment A, potential energy at a geometric parameter Q indicating positions of the multiple atoms is E(Q), distance between s-th (s is a natural number satisfying s≤N1) atom belonging to the fragment A and a t-th (t is a natural number satisfying t≤N2) atom belonging to the fragment B is rst, Rs and Rt are covenant radii of the s-th atom and the t-th atom, respectively, ρ is either +1 or −1, and p and α are constants;
F
A
⁢
F
⁢
I
⁢
R
(
Q
)
=
E
⁡
(
Q
)
+
ρα
⁢
∑
s
∈
A
⁢
∑
t
∈
B
⁢
ω
st
⁢
r
s
⁢
t
∑
s
∈
A
⁢
∑
t
∈
B
⁢
ω
st
(
Equation
⁢
1
)
ω
st
=
[
R
s
+
R
t
r
s
⁢
t
]
p
(
Equation
⁢
2
)
a differential coefficient calculation unit which is configured to calculate, for each of the fragment pairs formed of different combinations of atoms, at least one of a second differential coefficient b or a third differential coefficient a of E(Q) at the positions of the multiple atoms, which correspond to a first equilibrium state that is one of equilibrium states where E(Q) takes a local minimum value;
and
an equilibrium state change calculation unit which is configured to cause the structural change calculation unit to calculate the change in the structure in transition from the first equilibrium state to a second equilibrium state that is another one of the equilibrium states, prior to the other fragment pairs with lower priority than the fragment pair with higher priority based on the magnitude of a and b calculated by the differential coefficient calculation unit among the fragment pairs.

75 more elements

A method for calculating a reaction path in a structure formed of multiple atoms as a change in a structure represented by a positional relationship of the multiple atoms, the method comprising:

a structural change calculation step of calculating a change in the structure in which a result of a function FAFIR(Q) of an equation +1 calculated based on an equation 2 is at the minimum, where, in regard to a fragment pair of a fragment A composed of N1 (N1 is a natural number) atoms sampled from the multiple atoms and a fragment B composed of N2 (N2 is a natural number) atoms sampled from the multiple atoms and different from the atoms of the fragment A, potential energy at a geometric parameter Q indicating positions of the multiple atoms is E(Q), distance between s-th (s is a natural number satisfying s≤N1) atom belonging to the fragment A and a t-th (t is a natural number satisfying t≤N2) atom belonging to the fragment B is rst, Rs and Rt are covenant radii of the s-th atom and the t-th atom, respectively, ρ is either +1 or −1, and p and α are constants;
F
A
⁢
F
⁢
I
⁢
R
(
Q
)
=
E
⁡
(
Q
)
+
ρα
⁢
∑
s
∈
A
⁢
∑
t
∈
B
⁢
ω
st
⁢
r
s
⁢
t
∑
s
∈
A
⁢
∑
t
∈
B
⁢
ω
st
(
Equation
⁢
1
)
ω
st
=
[
R
s
+
R
t
r
s
⁢
t
]
p
(
Equation
⁢
2
)
a differential coefficient calculation step of calculating, for each of the fragment pairs formed of different combinations of atoms, at least one of a second differential coefficient b or a third differential coefficient a of E(Q) at the positions of the multiple atoms, which correspond to a first equilibrium state that is one of equilibrium states where E(Q) takes a local minimum value;
and
an equilibrium state change calculation step of calculating, by the structural change calculation step, the change in the structure in transition from the first equilibrium state to a second equilibrium state that is another one of the equilibrium states, prior to the other fragment pairs with lower priority than the fragment pair with higher priority based on the magnitude of a and b calculated by the differential coefficient calculation unit among the fragment pairs.

75 more elements

Dependencies are inferred from the claim text.

Facts

Application: 18/833,604Filed 26 Jan 2023
Priority: JP 2022-01150928 Jan 2022
Published: 15 May 2025
Term ends: Not estimatedThe source records don’t support an estimate.

Classification3 codes

G16C 20/40
Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds…
G16C 20/10
Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds…
G16C
Computational chemistry

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