Teng Lin

US Patent:

20190026423, Jan 24, 2019

Filed:

Jul 25, 2018

Appl. No.:

16/045366

Inventors:

- New York NY, US
Teng Lin - Manalapan NJ, US
Robert L. Abel - Brooklyn NY, US

International Classification:

G06F 19/16
G06F 19/00

Abstract:

Methods for assessing the consistency and reliability of the calculations using cycle closures in relative binding free energy calculation paths. The methods are used for determining relative strength of binding between a receptor and individual members of a set ligands to form complexes between individual ligand set members and the receptor, in which the binding free energy difference with the lowest error is determined by probabilistic determination of the free energy differences and error distributions about those differences along each of the legs of the closed thermodynamic cycle that probabilistically lead to the hysteresis(es) value(s) observed for each closed of the closed thermodynamic cycle.

US Patent:

20140278295, Sep 18, 2014

Filed:

Mar 15, 2013

Appl. No.:

13/840039

Inventors:

- New York NY, US
Teng Lin - Manalapan NJ, US
Robert Abel - Brooklyn NY, US

International Classification:

G06F 19/12

US Classification:

703 2, 703 11

Abstract:

Methods for assessing the consistency and reliability of the calculations using cycle closures in relative binding free energy calculation paths. The methods are used for determining relative strength of binding between a receptor and individual members of a set ligands to form complexes between individual ligand set members and the receptor, in which the binding free energy difference with the lowest error is determined by probabilistic determination of the free energy differences and error distributions about those differences along each of the legs of the closed thermodynamic cycle that probabilistically lead to the hysteresis(es) value(s) observed for each closed of the closed thermodynamic cycle.