Kalayan J - Search Results

1

Molecular dynamics simulations as a guide for modulating small molecule aggregation.

Nesabi A, Kalayan J, Al-Rawashdeh S, Ghattas MA, Bryce RA. Nesabi A, et al. Among authors: kalayan j. J Comput Aided Mol Des. 2024 Mar 12;38(1):11. doi: 10.1007/s10822-024-00557-1. J Comput Aided Mol Des. 2024. PMID: 38470532 Free PMC article.

2

A neural network potential based on pairwise resolved atomic forces and energies.

Kalayan J, Ramzan I, Williams CD, Bryce RA, Burton NA. Kalayan J, et al. J Comput Chem. 2024 May 30;45(14):1143-1151. doi: 10.1002/jcc.27313. Epub 2024 Jan 29. J Comput Chem. 2024. PMID: 38284556

3

Total free energy analysis of fully hydrated proteins.

Kalayan J, Chakravorty A, Warwicker J, Henchman RH. Kalayan J, et al. Proteins. 2023 Jan;91(1):74-90. doi: 10.1002/prot.26411. Epub 2022 Aug 25. Proteins. 2023. PMID: 35964252 Free PMC article.

4

Energy-entropy method using multiscale cell correlation to calculate binding free energies in the SAMPL8 host-guest challenge.

Ali HS, Chakravorty A, Kalayan J, de Visser SP, Henchman RH. Ali HS, et al. Among authors: kalayan j. J Comput Aided Mol Des. 2021 Aug;35(8):911-921. doi: 10.1007/s10822-021-00406-5. Epub 2021 Jul 15. J Comput Aided Mol Des. 2021. PMID: 34264476 Free PMC article.

5

Energy-entropy prediction of octanol-water logP of SAMPL7 N-acyl sulfonamide bioisosters.

Falcioni F, Kalayan J, Henchman RH. Falcioni F, et al. Among authors: kalayan j. J Comput Aided Mol Des. 2021 Jul;35(7):831-840. doi: 10.1007/s10822-021-00401-w. Epub 2021 Jul 10. J Comput Aided Mol Des. 2021. PMID: 34244906 Free PMC article.

6

Thermodynamic Origin of Differential Excipient-Lysozyme Interactions.

Kalayan J, Curtis RA, Warwicker J, Henchman RH. Kalayan J, et al. Front Mol Biosci. 2021 Jun 11;8:689400. doi: 10.3389/fmolb.2021.689400. eCollection 2021. Front Mol Biosci. 2021. PMID: 34179093 Free PMC article.

7

Convergence behaviour of solvation shells in simulated liquids.

Kalayan J, Henchman RH. Kalayan J, et al. Phys Chem Chem Phys. 2021 Mar 4;23(8):4892-4900. doi: 10.1039/d0cp05903j. Phys Chem Chem Phys. 2021. PMID: 33616583

8

The Attraction of Water for Itself at Hydrophobic Quartz Interfaces.

Besford QA, Christofferson AJ, Kalayan J, Sommer JU, Henchman RH. Besford QA, et al. Among authors: kalayan j. J Phys Chem B. 2020 Jul 23;124(29):6369-6375. doi: 10.1021/acs.jpcb.0c04545. Epub 2020 Jul 10. J Phys Chem B. 2020. PMID: 32589426

9

Model for Counterion Binding and Charge Reversal on Protein Surfaces.

Kalayan J, Henchman RH, Warwicker J. Kalayan J, et al. Mol Pharm. 2020 Feb 3;17(2):595-603. doi: 10.1021/acs.molpharmaceut.9b01047. Epub 2020 Jan 9. Mol Pharm. 2020. PMID: 31887056 Free article.

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