Ajay N Jain

16PUBLICATIONS
22CO-AUTHORS
Characterisation of biological macromoleculesBiomolecular modelling and designStructure and dynamics of materialsSolid mechanicsBiologically active molecules
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Publications (16)

|May 18, 2026
CSCAN: Conformational Analysis of Macrocyclic Peptides through NMR Chemical Shifts.

|Oct 16, 2024
Structure-based pose prediction: Non-cognate docking extended to macrocyclic ligands.

Ann E Cleves, Himani Tandon, Ajay N Jain

|Apr 17, 2024
From UK-2A to florylpicoxamid: Active learning to identify a mimic of a macrocyclic natural product.

Ann E Cleves, Ajay N Jain, David A Demeter

|Aug 03, 2023
Complex peptide macrocycle optimization: combining NMR restraints with conformational analysis to guide structure-based and ligand-based design.

Ajay N Jain, Alexander C Brueckner, Christine Jorge

|Jul 11, 2023
Unmasking the True Identity of Rapamycin's Minor Conformer.

Emily B Crull, Ajay N Jain, Paul C D Hawkins

|Jan 26, 2023
A Distributional Model of Bound Ligand Conformational Strain: From Small Molecules up to Large Peptidic Macrocycles.

Ajay N Jain, Alexander C Brueckner, Ann E Cleves

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Frequent Collaborators

11 joint publications

Ann E Cleves

5 joint publications

Edward Sherer

3 joint publications

Alexander C Brueckner

3 joint publications

Mikhail Y Reibarkh