July 12, 2023
CV Title
Evaluating Coarse-Grained MARTINI Force-Fields for Capturing the Ripple Phase of Lipid Membranes, Sharma Pradyumn, Desikan Rajat and K. G. Ayappa, Journal of Physical Chemistry B (2021)
Investigations on 6FDA/BPDA-DAM Polymer Melt Properties and CO2 Adsorption Using Molecular Dynamics Simulations, Projesh Kumar Roy, Kishant Kumar, Foram M. Thakkar, Amar Deep Pathak Ganapathy Ayappa, Prabal K Maiti, In Press, Journal of Membrane Science (2020).
Influence of Surface Hydrophilicity and Hydration on the Rotational Relaxation of Supercooled Water on Graphene Oxide Surfaces, M. Rajasekeran, K. G. Ayappa, In Review, Physical Chemistry Chemical Physics (2020).
Dendrimer: A Novel Nanomaterial, Debabrata Pramanik, Subbarao Kanchi, K. G. Ayappa and Prabal K. Maiti, Springer Series in Materials Science Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile, Vol 284 (2020)
Correlated protein conformational states and membrane dynamics during attack by pore-forming toxins
Ilanila I. Ponmalar, Ramesh Cheerla, K. Ganapathy Ayappa, and Jaydeep K. Basu- PNAS, 2019
R Manokaran, KG Ayappa - The Journal of Physical Chemistry B, 2019 - ACS Publications
Vadhana Varadarajan, Chandan Dasgupta and K. G. Ayappa, JCP 149, 064503 (2018).
Cholesterol promotes Cytolysin A activity by stabilizing the intermediates during pore formation
Pradeep Sathyanarayana, Satyaghosh Maurya, Amit Behera, Monisha Ravichandran, Sandhya S. Visweswariah, K. Ganapathy Ayappa, and Rahul Roy, PNAS (2018).
S Kanchi, M Gosika, KG Ayappa, PK Maiti,Journal of chemical theory and computation (2018).
R Desikan, G Ayappa, PK Maiti,Langmuir 33 (42), 11496-11510 (2018).
Complex dynamics at the nanoscale in simple biomembranes
NK Sarangi, KG Ayappa, JK Basu,Scientific Reports 7 (1), 11173 (2017).
R Desikan, SM Patra, K Sarthak, PK Maiti, KG Ayappa, Journal of Chemical Sciences 129 (7), 1017-1030 (2017).
Transmembrane oligomeric intermediates of pore forming toxin Cytolysin A determine leakage kinetics
Ayush Agrawal, K. Apoorva and K. G. Ayappa, RSC Adv, 7, 51750-51762 (2017).
Capturing the membrane-triggered conformational transition of an α-helical pore-forming toxin
VVH Giri Rao, R Desikan, KG Ayappa, S Gosavi,The Journal of Physical Chemistry B 120 (47), 12064-12078 (2016).
P Sathyanarayana, R Desikan, KG Ayappa, SS Visweswariah ,Biochemistry 55 (42), 5952-5961(2016).
Nirod Kumar Sarangi, Ilanila I. P, K. G. Ayappa, Sandhya. S. Visweswariah and Jaydeep Kumar Basu , Langmuir,(2016).
Structure and Dynamics of Octamethylcyclotetrasiloxane Confined between Mica Surfaces
V Vadhana and K. G. Ayappa, Journal of Physical Chemistry B,120(11),2951–2967(2016).
NK Sarangi, KG Ayappa, SS Visweswariah, JK Basu, Physical Chemistry Chemical Physics 18 (43), 29935-29945 (2016).
pH controlled gating of toxic protein pores by dendrimers
Taraknath Mandal, Subbarao Kanchi, Ganapathy Ayappa and Prabal Kumar Maiti, Nanoscale,8,13045 (2016).
Kanchi Subbarao, Suresh Gorle, Priyakumar, U. Deva, K. G. Ayappa and Prabal K Maiti (2015).
Amit Kumar Majhi, Subbarao Kanchi, V. Venkataraman, K.G.Ayappa,and Prabal K. Maiti, Soft Matter,11,8632-8640 (2015).
Tonnishtha Das Gupta, Sudeep Punnathan, K.G. Ayappa, Invited Article, Danckwerts Special Issue,Chemical Engineering Science, 121, 279-291(2015).
A new microscopic insight into membrane penetration and reorganization by PETIM dendrimers
R. Bhattacharya, Subbarao Kanchi, C. Roobala, A. Lakshminarayanan, Oliver H. Seeck, Prabal K. Maiti, K. G. Ayappa, N. Jayaraman and J. K. Basu,Soft Matter, 10, 7577-7587(2014).
Ananya Debnath, Foram Thakkar, Prabal K Maiti, V. Kumaran and K.G. Ayappa, Soft Matter, 10, 7630-7637(2014).
Evaluating methane storage targets: from powder samples to onboard storage systems
B. P. Prajwal and K. G. Ayappa, Adsorption,769–776 (2014).
Debosruti Dutta, Brandon C. Wood, Shreyas Y. Bhide, K. Ganapathy Ayappa and Shobhana Narasimhan, Journal of Physical Chemistry C, 118, 7741-7750 (2014).
P. K. Sahoo, B. P. Prajwal, Siva Kalyan Dasetty, M. John , B. L. Newalkar, N. V. Choudary and K. G. Ayappa, Applied Energy, 15,190–203 (2014).
Lysis dynamics and membrane oligomerization pathways for Cytolysin A (ClyA) pore-forming toxin
M. S. Vaidyanathan, Pradeep Sathyanarayana, Prabal K.Maiti, Sandhya S. Visweswariah, and K.G. Ayappa, RSC Advances, 4, 4930-4942 (2014).
Filling characteristics for an activated carbon based adsorbed natural gas storage system
Pradeepta K. Sahoo, Mathew John, Bharat L. Newalkar, N. V. Choudhary and K. G. Ayappa, Ind. Eng. Chem. Res., 53, 4522–4523 (2014).
Simulation of influence of bilayer melting on dynamics and thermodynamics of interfacial water
Ananya Debnath, Prabal Maiti, K. G. Ayappa, Physical Review Letters, 110, 018303, (2013).
Vinay Kandagal, Amar Deep Pathak, K. G. Ayappa, and Sudeep Punnathanam, Journal of Physical Chemistry C, 116, 23394-23403 (2012).
Methane and carbon dioxide adsorption on edge-functionalized graphene: a comparative DFT study
Brandon C. Wood1, Shreyas Y. Bhide, Debosruti Dutta, Vinay S. Kandagal, Amar Deep Pathak, Sudeep N. Punnathanam, K. G. Ayappa, and Shobhana Narasimhan, J. Chem. Phys. 137, 054702 (2012).
Rajib Biswas, Tamaghna Chakraborti, Biman Bagchi, and K. G. Ayappa, J. Chem. Phys. 137, 014515 (2012).
Confined fluids in a Janus pore: influence of surface asymmetry on structure and solvation forces
Ateeque Malani and K. G. Ayappa, Molecular Simulation, DOI:10.1080/08927022.2012.696111 (2012).
Relaxation and jump dynamics of water at the mica interface
Ateeque Malani and K. G. Ayappa, J. Chem. Phys. 136, 194701 (2012).
Glassy dynamics in a confined monatomic fluid
S. H. Krishnan and K. G. Ayappa, Phys. Rev. E 86, 011504 (2012).
Filling characteristics for an activated carbon based adsorbed natural gas storage system
Pradeepta K. Sahoo, Mathew John, Bharat L. Newalkar, N. V. Choudhary and K. G. Ayappa, In Press, I & EC Research (2011).
Verifying scalings for bending rigidity of bilayer membranes using mesoscale models
Foram M. Thakkar, Prabal K. Maiti, V. Kumaran and K. G. Ayappa, Soft Matter, DOI 10.1039/C0SM00876A (2011).
Entropy and dynamics of water in hydration layers of a bilayer
Ananya Debnath, Biswaroop Mukherjee, K. G. Ayappa, Prabal K. Maiti and Shiang-Tai Lin,Journal of Chemical Physics, 133, 174704-174716 (2010).
Foram Thakkar and K. G. Ayappa, Biomicrofluidics, Special Issue on Surface Modification, Wetting, and Biological Interfaces, 4, 032203 (2010).
Hydration of ions under confinement
Ateeque Malani, K. G. Ayappa and Sohail Murad,Molecular Simulations Special Issue: Recent Developments in Molecular Simulations, 36, 578-579 (2010).
K. G. Patil, V. Santhanam, S. K. Biswas and K. G. Ayappa, J. Phys. Chem. C, 114, 3549-3559 (2010).
Effect of polymer grafting on the bilayer gel to liquid-crystalline transition
Foram Thakkar and K. G. Ayappa, J. Phys. Chem. B 114, 2738 – 2748 (2010). (not showing in google scholar)
Computer simulation of liquid crystals
J. of Indian Institute of Science, A Multidisciplinary Reviews Journal – Special Issue on Liquid Crystals, Prabal K. Maiti, V. Arun Kumar and K. G. Ayappa, 89 (2), 229-241, (2009).
Influence of hydrophilic surface specificity on the structural properties of confined water
Ateeque Malani, K. G. Ayappa, Sohail Murad, J. Phys. Chem. B, 113, 13825 – 13839 (2009).
The influence of bilayer composition on the gel to liquid crystalline transition
Ananya Debnath, K. G. Ayappa, V. Kumaran and Prabal Maiti, J. Phys. Chem. B, 113, 10660-10668 (2009)
Adsorption isotherms of water on mica: redistribution and film growth
Ateeque Malani and K.Ganapathy Ayappa, The Journal of Physical Chemistry B, 113, 1058 – 1067 (2009)
Freezing of fluids confined between mica surfaces
Ayappa, K. G.; Mishra, R. K., J. Phys. Chem. B., 111, 14299-14310 (2007)
Enhancing the hydrophobic effect in confined water nanodrops
Rao, P. V. G.; Gandhi, K. S.; Ayappa, K. G. Langmuir, (Letter), 23, 12795-12798 (2007)
Molecular simulations: probing systems from the nanoscale to mesoscale
J. of Indian Institute of Science, A Multidisciplinary Reviews Journal (Invited), K. G. Ayappa, Ateeque Malani, Patil Kalyan and Foram Thakkar, 87, 35-60 (2007).
Vinit Choudhary, K. G. Ayappa, Phys. Chem. Chem. Phys., 16, 1952-1961 (2007).
Self-diffusivity and velocity autocorrelation functions for xenon in NaY using memory kernels
Special Issue: Seventh Liblice Conference on the Statistical Mechanics of Liquids, P. Kharat, S. H. Krishnan; K. G. Ayappa, Molecular Physics, 104, 3809 (2006)
Effect of confinement on the hydration and solubility of NaCl in water
A. Malani, K. G. Ayappa and S. Murad, Chemical Physics Letters, 431, 88-93 (2006).
A Model for Liquid State Dynamics: Applications to Bulk and Confined Fluids, J. Chem. Phys., S. H. Krishnan and K. G. Ayappa, 124, 144503-1, 144503-16 (2006).
S. H. Krishnan and K. G. Ayappa, J. Phys. Chem. B, 109, 23237-23249, (2005).
Large distinct diffusivity in binary mixtures confined to zeolite NaY
C. R. Kamala, S. Yashonath and K. G. Ayappa, J. Phys. Chem. B (Letter), 109, 22092-22095 (2005)
Prathima N., Harini M., Neeraj Rai, Chandrashekara R. H., Ayappa K.G., Sampath S., Biswas S.K., Langmuir, 21, 2364-2374 (2005)
Solid/solid phase transitions in confined thin films: A zero temperature approach
H. Bock, K. E. Gubbins and K. G. Ayappa, J. Chem. Phys., 122, 094709 (2005)
Ion exchange in reverse micelles
Sandeep Pal, G. Vishal, K. S. Gandhi and K. G. Ayappa, Langmuir, 21, 767-779 (2005).
Modeling velocity autocorrelation functions for confined fluids using γ distributions
S. H. Krishnan and K. G. Ayappa, J. Chem. Phys., 121, 3197 (2004).
Solvation force, structure and thermodynamics of fluids confined in geometrically rough pores
Chandana Ghatak and K.G. Ayappa, J. Chem. Phys., 120, 9703-9714, (2004).
Distinct diffusion in binary mixtures confined in slit graphite pores
C. R. Kamala, K. G. Ayappa and S. Yashonath, J. Phys. Chem. B., 108, 4411-4421 (2004)
Molecular dynamic simulations of self-assembled alkylthiolate monolayers on an Au (111) surface
Beena Rai, P. Satish, Chetan P Malhotra, Pradip and K. G. Ayappa, Langmuir, 20, 3138-3144, (2004).
Modeling velocity autocorrelation functions of confined fluids: A memory function approach
S. H. Krishnan and K. G. Ayappa, J. Chem. Phys., 118, 690-705 (2003)
The structure of frozen phases in slit nanopores: A grand canonical Monte Carlo study
K. G. Ayappa and Chandana Ghatak, J. Chem. Phys., 117, 5373-5384 (2002).
Mutual diffusion in a binary Ar-Kr mixture confined within zeolite NaY
C. R. Kamala, S. Yashonath and K. G. Ayappa, Phys. Rev. E., 65, 061202-061214 (2002).
Solid–solid transitions in slit nanopores
Chandana Ghatak and K. G. Ayappa, Special Issue Journal of Colloids and Surfaces: Indo-French Workshop, Pune, India, ``Advances in the Understanding of Adsorption Phenomena at Solid/Aqueous Solutions Interfaces", 205, 111-117 (2002)
Madhuchhanda Bhattacharya, Tanmay Basak and K. G. Ayappa, Int. J. of Heat and Mass Transfer, 45, 4881-4898 (2002).
Role of length scales on microwave thawing dynamics in 2D cylinders
Tanmay Basak and K. G. Ayappa, Int. J. of Heat and Mass Transfer, 45, 4543-4559 (2002).
Microwave heating in multiphase systems: evaluation of series solutions
K. G. Ayappa and Tirthankar SenGupta, J. of Eng. Math, 44, 155-171 (2002) (Invited Article)..
Solid-solid transformations in a confined soft sphere fluid
Chandana Ghatak and K. G. Ayappa, Phys. Rev. E., 64, 051507 (2001)..
Structural transitions of nitrogen confined in slit graphite pores
J. Kamakshi and K. G. Ayappa, Langmuir, 17, 5245-5255 (2001)
Influence of internal convection during microwave thawing of cylinders
Tanmay Basak and K. G. Ayappa, AIChE. J., 47, 835-850 (2001).
Molecular dynamics study of vacancy diffusion in a forced Lennard-Jones system
S. Balaji, T. A. Abinandanan, K. G. Ayappa and N. Chandrashekar, Phil. Mag. A., 80, 301-310 (2000).
K. G. Ayappa J. Chem. Phys., 111, 4736-4742 (1999).
Mean field lattice model for adsorption isotherms in zeolite NaA
K. G. Ayappa, C. R. Kamala, and T. A. Abinandanan, J. Chem. Phys., 110, 8714-8721 (1999).
Resonant microwave power absorption in slabs
K. G. Ayappa, Journal of Microwave Power and Electromagnetic Energy, 34, 33-41 (1999).
Analysis of microwave sintering of ceramics
Anindita Chatterjee, Tanmay Basak and K. G. Ayappa, AIChE. J., 44, 2302-2311 (1998).
Density distributions of diatoms in carbon nanotubes: A grand canonical Monte Carlo study
Ifadat Ali Khan and K. G. Ayappa, Journal of Chemical Physics, 109, 4576-4586 (1998).
K. G. Ayappa, Langmuir, 14, 880-890 (1998).
K. G. Ayappa, Chemical Physics Letters, 282, 59-63 (1998).
Analysis of microwave thawing of slabs with effective heat capacity method
Tanmay Basak and K. G. Ayappa, AIChE J., 43, 1662-1674 (1997).
Resonant microwave power absorption in slabs and cylinders
K. G. Ayappa, S. A. Barringer, H. T. Davis and E. A. Davis, AIChE J., 43, 615-624 (1997).
Modelling transport processes during microwave heating: A review
K. G. Ayappa, Reviews in Chemical Engineering, 13, 1-69 (1997).
Binary fluids in planar nanopores: Adsorptive selectivity, heat capacity and self-diffusivity
S. A. Somers, K. G. Ayappa, A. V. McCormick and H. T. Davis, Adsorption, 2, 33-40 (1996).
Barringer S. A., K. G. Ayappa, J. Gordon, K. G. Ayappa and H. T. Davis, J. Food Sci., 60, 1137-1142 (1995).
Power absorption during microwave heating of emulsions and layered systems
Barringer S. A., K. G. Ayappa, E. A. Davis, J. Gordon, and H. T. Davis, J. Food Sci., 60, 1132-1136 (1995).
Effect of sample size on the microwave heating rate: oil vs. water
Barringer S. A., E. A. Davis, J. Gordon, K. G. Ayappa and H. T. Davis, AIChE J., 40, 1433-1439 (1994).
Microwave driven convection in a square cavity
K. G. Ayappa, S. Brandon, J. J. Derby, H. T. Davis, E. A. Davis and J. Gordon, AIChE J., 40, 1268 (1994).
Influence of sample width on deducing capillary pressure curves with the centrifuge
Ayappa K. G., H. T. Davis, E. A. Davis, and J. Gordon, Chem. Engng. Sci., 49, 327-333 (1994).
Microwave thawing of lossy dielectric materials
Pangrle B. P., K. G. Ayappa, E. A. Sutanto, H. T. Davis, E. A. Davis and J. Gordon, Chem. Engng. Comm., 112, 39-53 (1992).
Two‐dimensional finite element analysis of microwave heating
Ayappa K. G., H. T. Davis, E. A. Davis and J. Gordon, 38, 1577-1592 (1992).
Microwave thawing of cylinders
Pangrle B. P., K. G. Ayappa, H. T. Davis, E. A. Davis and J. Gordon, AIChE J., 37, 1789-1800 (1991).
Analysis of microwave heating of materials with temperature‐dependent properties
Ayappa K. G., H. T. Davis, E.A.Davis and J. Gordon, AIChE J., 37, 313-322 (1991).
Microwave heating: an evaluation of power formulations
Ayappa K. G., H. T. Davis, G. Crapiste, E. A. Davis and J. Gordon, Chem. Engng. Sci., 46, 1005-1016 (1991).
Capillary pressure: centrifuge method revisited
Ayappa K. G., H. T. Davis, E. A. Davis and J. Gordon, AIChE J., 35, 365-372 (1989).