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1. EP2973132 - SYSTEMS AND METHODS FOR IDENTIFYING THERMODYNAMIC EFFECTS OF ATOMIC CHANGES TO POLYMERS

Office
European Patent Office
Application Number 14762610
Application Date 13.03.2014
Publication Number 2973132
Publication Date 20.01.2016
Publication Kind B1
IPC
G16B 15/20
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
BBIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
15ICT specially adapted for analysing two-dimensional or three-dimensional molecular structures, e.g. structural or functional relations or structure alignment
20Protein or domain folding
G16C 20/30
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
CCOMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
20Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
30Prediction of properties of chemical compounds, compositions or mixtures
G16B 15/00
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
BBIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
15ICT specially adapted for analysing two-dimensional or three-dimensional molecular structures, e.g. structural or functional relations or structure alignment
G16C 20/00
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
CCOMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
20Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
CPC
G16B 15/00
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
BBIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
15ICT specially adapted for analysing two-dimensional or three-dimensional molecular structures, e.g. structural or functional relations or structure alignment
G06F 17/10
GPHYSICS
06COMPUTING; CALCULATING; COUNTING
FELECTRIC DIGITAL DATA PROCESSING
17Digital computing or data processing equipment or methods, specially adapted for specific functions
10Complex mathematical operations
G06F 30/20
GPHYSICS
06COMPUTING; CALCULATING; COUNTING
FELECTRIC DIGITAL DATA PROCESSING
30Computer-aided design [CAD]
20Design optimisation, verification or simulation
Applicants ZYMEWORKS INC
Inventors LAKATOS GREGORY
MCWHIRTER JAMES LIAM
Designated States
Priority Data 201361793203 15.03.2013 US
201361834754 13.06.2013 US
Title
(DE) SYSTEME UND VERFAHREN ZUR IDENTIFIZIERUNG THERMODYNAMISCHER EFFEKTE VON ATOMAREN ÄNDERUNGEN BEI POLYMEREN
(EN) SYSTEMS AND METHODS FOR IDENTIFYING THERMODYNAMIC EFFECTS OF ATOMIC CHANGES TO POLYMERS
(FR) SYSTÈMES ET PROCÉDÉS PERMETTANT D'IDENTIFIER DES EFFETS THERMODYNAMIQUES DE CHANGEMENTS ATOMIQUES SUR DES POLYMÈRES
Abstract
(EN)
Systems and methods for evaluating thermodynamics of atomic changes in a polymer include using a first portion of a refined derived set of three-dimensional coordinates for a derivation of the polymer, which incorporates the atomic change under study, to compute a first effective atomistic Hessian. A second effective atomistic Hessian is computed using a second portion of a refined native set of three- dimensional coordinates for the native polymer. Atoms in the first and second portions are identical. A thermodynamic property of the first portion is determined using the refined derived set of three-dimensional coordinates and the first effective atomistic Hessian. A thermodynamic property of the second portion of the native polymer is determined using the refined native set of three-dimensional coordinates and the second effective atomistic Hessian. The effect of the atomic changes is quantified by taking the difference between the calculated thermodynamic properties of the first and second portions.

(FR)
La présente invention concerne des systèmes et des procédés permettant d'évaluer la thermodynamique de changements atomiques dans un polymère, qui consistent à utiliser une première partie d'un ensemble dérivé raffiné de coordonnées tridimensionnelles pour une dérivation du polymère, qui incorpore le changement atomique à l'étude, pour calculer une première toile de jute atomistique efficace. Une seconde toile de jute atomistique efficace est calculée à l'aide d'une seconde partie d'un ensemble natif raffiné de coordonnées tridimensionnelles pour le polymère natif. Des atomes dans les première et seconde parties sont identiques. Une propriété thermodynamique de la première partie est déterminée à l'aide de l'ensemble dérivé raffiné des coordonnées tridimensionnelles et de la première toile de jute atomistique efficace. Une propriété thermodynamique de la seconde partie du polymère natif est déterminée à l'aide de l'ensemble natif raffiné des coordonnées tridimensionnelles et de la seconde toile de jute atomistique efficace. L'effet des changements atomiques est quantifié en prenant la différence entre les propriétés thermodynamiques calculées des première et seconde parties.

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