4 patents
Utility
Rational drug design with computational free energy difference calculation using a modified bond stretch potential
24 Jan 23
A method and system for calculating the free energy difference between a target state and a reference state.
Robert Abel, Lingle Wang
Filed: 8 Oct 19
Utility
Physics-based computational methods for predicting compound solubility
21 Sep 20
Methods of calculating a free energy of solubility for a compound in a solvent by computer operations include the following steps: (i) establishing, using a computer model, an initial state for a system including an aggregate of multiple molecules of the compound in a solvent; (ii) establishing, using the computer model, a final state of the system including a single molecule from the aggregate fully solvated in the solvent and separate from a transformed aggregate; (iii) transforming, using the computer model, the system from the initial state to the final state, via removing a first molecule of the compound from the aggregate to form the transformed aggregate and replacing the first molecule with solvent at the site of the first molecule; and (iv) calculating the free energy of the transformation between the initial and the final states, which determines the free energy of solubility for the compound.
Sayan Mondal, Robert L. Abel
Filed: 3 Feb 19
Utility
Rational drug design with computational free energy difference calculation using a modified bond stretch potential
9 Sep 20
A method and system for calculating the free energy difference between a target state and a reference state.
Robert Abel, Lingle Wang
Filed: 7 Oct 19
Utility
Methods and systems for calculating free energy differences using an alchemical restraint potential
27 Jul 20
A method for computing free energy difference between a reference molecule and a target molecule.
Lingle Wang, Yuqing Deng, Yujie Wu, Byungchan Kim, Robert L. Abel
Filed: 21 Aug 17
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