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1. US20160034616 - Systems and methods for identifying thermodynamic effects of atomic changes to polymers

Office
United States of America
Application Number 14775956
Application Date 13.03.2014
Publication Number 20160034616
Publication Date 04.02.2016
Grant Number 09697305
Grant Date 04.07.2017
Publication Kind B2
IPC
G06F 17/50
GPHYSICS
06COMPUTING; CALCULATING OR COUNTING
FELECTRIC DIGITAL DATA PROCESSING
17Digital computing or data processing equipment or methods, specially adapted for specific functions
50Computer-aided design
G06F 19/16
GPHYSICS
06COMPUTING; CALCULATING OR COUNTING
FELECTRIC DIGITAL DATA PROCESSING
19Digital computing or data processing equipment or methods, specially adapted for specific applications
10Bioinformatics, i.e. methods or systems for genetic or protein-related data processing in computational molecular biology
16for molecular structure, e.g. structure alignment, structural or functional relations, protein folding, domain topologies, drug targeting using structure data, involving two-dimensional or three-dimensional structures
G06F 17/10
GPHYSICS
06COMPUTING; CALCULATING OR COUNTING
FELECTRIC DIGITAL DATA PROCESSING
17Digital computing or data processing equipment or methods, specially adapted for specific functions
10Complex mathematical operations
CPC
G06F 17/5009
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
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
Applicants ZYMEWORKS INC.
Inventors Gregory Lakatos
James Liam McWhirter
Agents Morgan, Lewis & Bockius LLP
Brett Lovejoy
Title
(EN) Systems and methods for identifying thermodynamic effects of atomic changes to polymers
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.

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