PATENT CLAIM ANALYSIS

Application Number: 16019804
Application Type: Utility
Filing Date: 2018-06
Publication Date: 2018-12
Patent Classification: ["703", "002000"]

Abstract:
Provided are computer implemented methods for organic solute sampling in aqueous and heterogeneous environments using oscillating chemical potentials in Grand Canonical Monte Carlo simulations. The methods involve GCMC of both the solutes and water, with the excess chemical potential (μ ex ) of both the solute and the water oscillated to attain their target concentrations in the simulation system. In some example methods, the μ ex  of the water and solutes over the GCMC iterations are varied to improve solute exchange probabilities and the spatial distributions of the solutes and molecular dynamics (MD) simulations may be performed in addition to GCMC to improve sampling of spatial distributions. These methods may be used to determine the hydration free energy (HFE) of the individual or multiple solutes when targeting in aqueous solutions. Also included are methods of driving solute sampling in and around macromolecules, including proteins, in aqueous environments.

Claim (Index 14):
The method according to  claim 1 , wherein the GCMC is performed 2,000-50,000 times.

Metadata:
- Claim Count in Document: 53.0
- Percentile: 94.0
- Lexical Diversity: 1.87209
- Patent Class: 703.0
- Transitional Phrase Type: none
- Component Type: 0
- Foreign Priority: False
- Related Applications: ['14945792', '15516664', '15143519', '14654731', '12791448']

Analysis Scores:
- 35 USC 101 Eligibility (BERT): 0.2545582233530368
- 35 USC 102 Novelty (BERT): 0.5270791655729913
- Combined Prediction Score: 0.2818103175750323
- Mean Citation Score: 162.14201400000005
- Max Citation Score: 220.49242
- Similarity Product: 98.56992183757067

Labels:
- Claim Label 101: 0
- Claim Label 102: 1
- Claim Label 103: 1
- Claim Label 112: 0
- Combined Label: 0
- Label 101 Adjusted: 0

Dataset: test