The patent badge is an abbreviated version of the USPTO patent document. The patent badge does contain a link to the full patent document.
The patent badge is an abbreviated version of the USPTO patent document. The patent badge covers the following: Patent number, Date patent was issued, Date patent was filed, Title of the patent, Applicant, Inventor, Assignee, Attorney firm, Primary examiner, Assistant examiner, CPCs, and Abstract. The patent badge does contain a link to the full patent document (in Adobe Acrobat format, aka pdf). To download or print any patent click here.
Patent No.:
Date of Patent:
Jul. 28, 2020
Filed:
Aug. 22, 2017
Schrödinger, Inc., New York, NY (US);
Lingle Wang, New York, NY (US);
Yuqing Deng, New York, NY (US);
Yujie Wu, New York, NY (US);
Byungchan Kim, West New York, NJ (US);
Robert L. Abel, Brooklyn, NY (US);
Schrödinger, Inc., New York, NY (US);
Abstract
A method for computing free energy difference between a reference molecule and a target molecule. The target molecule has the common set of atoms Pand a set of atoms P. The method includes applying a potential to restrain an interaction of the additional atomic component from the set of atoms Pwith the common set of atoms Pin the initial state. The method includes determining one or more transition states along a transformation path between the initial state and target state. The method includes scaling the restrain potential correspondingly along the transformation path until the potential becomes zero when a corresponding end state is reached, and calculating the free energy difference between the reference molecule and the target molecule using a value obtained along the transformation path from the initial state to the target state.