Ayappa KG - Search Results

1

Methane and carbon dioxide adsorption on edge-functionalized graphene: a comparative DFT study.

Wood BC, Bhide SY, Dutta D, Kandagal VS, Pathak AD, Punnathanam SN, Ayappa KG, Narasimhan S. Wood BC, et al. Among authors: ayappa kg. J Chem Phys. 2012 Aug 7;137(5):054702. doi: 10.1063/1.4736568. J Chem Phys. 2012. PMID: 22894366

2

Finite temperature string method with umbrella sampling using path collective variables: application to secondary structure change in a protein.

Kulshrestha A, Punnathanam SN, Ayappa KG. Kulshrestha A, et al. Among authors: ayappa kg. Soft Matter. 2022 Oct 12;18(39):7593-7603. doi: 10.1039/d2sm00888b. Soft Matter. 2022. PMID: 36165347

3

Conformational Flexibility Is a Key Determinant for the Lytic Activity of the Pore-Forming Protein, Cytolysin A.

Kulshrestha A, Maurya S, Gupta T, Roy R, Punnathanam SN, Ayappa KG. Kulshrestha A, et al. Among authors: ayappa kg. J Phys Chem B. 2023 Jan 12;127(1):69-84. doi: 10.1021/acs.jpcb.2c05785. Epub 2022 Dec 21. J Phys Chem B. 2023. PMID: 36542809

4

Cholesterol catalyzes unfolding in membrane-inserted motifs of the pore forming protein cytolysin A.

Kulshrestha A, Punnathanam SN, Roy R, Ayappa KG. Kulshrestha A, et al. Among authors: ayappa kg. Biophys J. 2023 Oct 17;122(20):4068-4081. doi: 10.1016/j.bpj.2023.09.005. Epub 2023 Sep 22. Biophys J. 2023. PMID: 37740492 Free PMC article.

5

Entropy and dynamics of water in hydration layers of a bilayer.

Debnath A, Mukherjee B, Ayappa KG, Maiti PK, Lin ST. Debnath A, et al. Among authors: ayappa kg. J Chem Phys. 2010 Nov 7;133(17):174704. doi: 10.1063/1.3494115. J Chem Phys. 2010. PMID: 21054062

6

Model for dynamics of inhomogeneous and bulk fluids.

Krishnan SH, Ayappa KG. Krishnan SH, et al. Among authors: ayappa kg. J Chem Phys. 2006 Apr 14;124(14):144503. doi: 10.1063/1.2183312. J Chem Phys. 2006. PMID: 16626210

7

Melting and mechanical properties of polymer grafted lipid bilayer membranes.

Thakkar FM, Ayappa KG. Thakkar FM, et al. Among authors: ayappa kg. J Chem Phys. 2011 Sep 14;135(10):104901. doi: 10.1063/1.3631940. J Chem Phys. 2011. PMID: 21932918

8

Estimation of activation energy for electroporation and pore growth rate in liquid crystalline and gel phases of lipid bilayers using molecular dynamics simulations.

Majhi AK, Kanchi S, Venkataraman V, Ayappa KG, Maiti PK. Majhi AK, et al. Among authors: ayappa kg. Soft Matter. 2015 Nov 28;11(44):8632-40. doi: 10.1039/c5sm02029h. Soft Matter. 2015. PMID: 26372335

9

Assessing the extent of the structural and dynamic modulation of membrane lipids due to pore forming toxins: insights from molecular dynamics simulations.

Varadarajan V , Desikan R , Ayappa KG . Varadarajan V , et al. Among authors: ayappa kg. Soft Matter. 2020 May 28;16(20):4840-4857. doi: 10.1039/d0sm00086h. Epub 2020 May 18. Soft Matter. 2020. PMID: 32421131

10

A generic force field for simulating native protein structures using dissipative particle dynamics.

Vaiwala R, Ayappa KG. Vaiwala R, et al. Among authors: ayappa kg. Soft Matter. 2021 Nov 3;17(42):9772-9785. doi: 10.1039/d1sm01194d. Soft Matter. 2021. PMID: 34651150

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