Prof. M.S. Samantha Weerasinghe
Department of Chemistry
Publications
Reorientational Dynamics of Molecules in Liquid Methane: A Molecular Dynamics Simulation Study
Reorientational dynamics of molecules in liquid methane: A molecular dynamics simulation study, W.A. Monika Madhavi, Samantha Weerasinghe, Konstantin I. Momot, Journal of Molecular Liquids, 2020, 114727, ISSN 0167-7322
QM/MM studies on Inhibition of Histone Deacetylation
QM/MM studies on Inhibition of Histone Deacetylation, Dushanan R., Dissanayake D. P., Weerasinghe S. and R. Senthilnithy R. , 1st International Conference on Frontiers in Chemical Technology, Institute of Chemistry Ceylon, FICT – 2020, Conference Proceedings, p. 98.
Plausible compounds drawn from plants as curative agents for neurodegeneration: An in‑silico approach
Shalini Thiruchittampalam, Samantha Weerasinghe, Plausible compounds drawn from plants as curative agents for neurodegeneration: An in‑silico approach, Journal of Computer-Aided Molecular Design, 2020, 34:1003–1011
Investigation of the thermodynamics of hydration of hydrophobic surfaces: A computational Approach
Interaction of Hydroxamic Acids Derivatives in the Clinical Trial I with HDLP Enzyme; An in-silico Approach
Interaction of hydroxamic acids derivatives in the clinical trial I with HDLP enzyme; An in-silico approach, Parthiban G., Dushanan R., Weerasinghe S., Dissanayake D. P., Senthilnithy R., 1st International Conference on Frontiers in Chemical Technology, Institute of Chemistry Ceylon, FICT – 2020, Conference Proceedings, p. 100.
In-silico study of binding interaction of a xanthone of hypericum mysorense with aldose reductase
Effects of Hydrogen Bonding on the Rotational Dynamics of Water-Like Molecules in Liquids: Insights from Molecular Dynamics Simulations
Effects of Hydrogen Bonding on the Rotational Dynamics of Water-Like Molecules in Liquids: Insights from Molecular Dynamics Simulations, Madhavi W. A. Monika, Weerasinghe Samantha, Momot Konstantin I. Australian Journal of Chemistry, 2020, 73, 734-742. https://doi.org/10.1071/CH19537
Effect of long term consumption of porridges made with M.charantia on glycemic and lipidemic parameters of diabetic Wistar rats and cytotoxicity assay
Cracking a Cancer code Histone Deacetylation in Epigenetic: the Implication from Molecular Dynamics Simulations on Efficacy Assessment of Histone Deacetylase Inhibitors
Cracking a cancer code histone deacetylation in epigenetic: the implication from molecular dynamics simulations on efficacy assessment of histone deacetylase inhibitors, Dushanan R, Weerasinghe S, Dissanayake DP, Senthilinithy R. Journal of Biomolecular Structure & Dynamics, 2020 Nov:1-17. DOI: 10.1080/07391102.2020.1838328.
Comparison of structural properties and energetics of model amino acids containing unsaturated side chains using all-atom and united atom force fields in MD simulation (Poster Presentation)
A Computational Study on the Impact of As(III) Ion on the Secondary Structure of the Human-PKM2 Enzyme
A computational study on the impact of As(III) ion on the secondary structure of the human-PKM2 enzyme, Paligaspe G. M. P. R, Weerasinghe S., Dissanayake D. P., Senthilnithy R., 1st International Conference on Frontiers in Chemical Technology, Institute of Chemistry Ceylon, FICT – 2020, Conference Proceedings, p. 127
Structure and Dynamics of Collagen Hydration Water from Molecular Dynamics Simulations: Implications of Temperature and Pressure.
Structure and Dynamics of Collagen Hydration Water from Molecular Dynamics Simulations: Implications of Temperature and Pressure. Madhavi, W. A. M., Weerasinghe, S., Fullerton, G. D., & Momot, K. I., J. Phys. Chem. B, 2019, 123(23), 4901–4914. doi:10.1021/acs.jpcb.9b03078
ස්නායු පිරිහීමේ රොග සඳහා පිළියමක් ලෙස භාවිත කළ හැකි දේශිය ශාකමය සංයෝග හඳුනාගැනීම
ස්නායු පිරිහීමේ රොග සඳහා පිළියමක් ලෙස භාවිත කළ හැකි දේශිය ශාකමය සංයෝග හඳුනාගැනීම, Newspaper interview published in Vidusara, February 28, 2018.
Whether mankind has a chance of succor from the plant kingdom in neurodegeneration? An in-silico investigation
Shalini Thiruchittampalam ,Samantha Weerasinghe, Whether mankind has a chance of succor from the plant kingdom in neurodegeneration? An in-silico investigation, 3 rd International Conference on Bioscience and Biotechnology, Movenpick hotel, Colombo, Sri Lanka, March 08-09, 2018
The effect of different charge distributions of urea on molecular wire formation in a single walled carbon nanotube via computational approach
Udara Abeyruwan, Samantha Weerasinghe, The effect of different charge distributions of urea on molecular wire formation in a single walled carbon nanotube via computational approach, 74th Annual Session, Sri lanka Association for the Advancement of Science, 2018, 77
Molecular Simulation Study on the Conformational Changes of Glucocorticoid Receptor DNA-Binding Domain in Complex with DNA
Kalani Kaushalya Jayanetti, Samantha Weerasinghe, Molecular Simulation Study on the Conformational Changes of Glucocorticoid Receptor DNA-Binding Domain in Complex with DNA, 74th Annual Session, Sri lanka Association for the Advancement of Science, 2018, 79
Rotational dynamics of the proton-proton vector of water molecules in very short time regime
W.A.M. Madhavi, S. Weerasinghe, K.I. Momot, Rotational dynamics of the proton-proton vector of water molecules in very short time regime, Research Symposium, University of Colombo, 2018
Exploring the binding properties of agonists interacting with glucocorticoid receptor: an in silico approach
Exploring the binding properties of agonists interacting with glucocorticoid receptor: an in silico approach, Samith Rathnayake & Samantha Weerasinghe, J Mol Model. (2018) 24:342
Development of an Information System of Structures and Force Field Parameters of Chemical Compounds from Sri Lankan Flora
Development of an Information System of Structures and Force Field Parameters of Chemical Compounds from Sri Lankan Flora, Samith Rathnayake and Samantha Weerasinghe, Comb. Chem. High Throughput Screen, 2018, 21, 1-7
why up to date or bang on Neuro-degeneration?
Published a draft review of the research on the title “why up to date or bang on Neuro-degeneration?” in the Sri Lankan Scientist Magazine, volume 03, 2017.
Probable chemical compounds from Sri Lankan flora for the treatment of neurodegeneration
Shalini Thiruchittampalam, Samantha Weerasinghe, Probable chemical compounds from Sri Lankan flora for the treatment of neurodegeneration, SLAYS Open Forum 2017, “Research for Impact: March of the Sri Lankan Young Scientists”, Hilton Colombo Residences, Colombo, February 28 – March 01, 2017
Computational Studies on Inhibition of Histone Deacetylation by Hydroxamic Acid Derivatives: An In-Silico Approach
R. Dushanan, G.R. Ranawaka, S. Weerasinghe, R. Senthilnithy, Computational Studies on Inhibition of Histone Deacetylation by Hydroxamic Acid Derivatives: An In-Silico Approach, 15th Open University Research Sessions, Sri Lanka, 2017 , 461-464
A computational approach to identify suitable compounds from Sri Lankan flora envisaging remedial therapy for selected neurodegenerative diseases
Shalini Thiruchittampalam, Samantha Weerasinghe, A computational approach to identify suitable compounds from Sri Lankan flora envisaging remedial therapy for selected neurodegenerative diseases, International research symposium on Pure and Applied Sciences University of Kelaniya, Sri Lanka, University of Kelaniya, October 20, 2017.
Expression, Docking, and Molecular Dynamics of Endo-?-1,4-xylanase I Gene of Trichoderma virens in Pichia stipites
“Expression, Docking, and Molecular Dynamics of Endo-?-1,4-xylanase I Gene of Trichoderma virens in Pichia stipites”, G. H. Ishan Maduka Wickramasinghe, Samith Indika Rathnayake N. V. Chandrasekharan, Samantha Weerasinghe, R. L. C. Wijesundera and W. S. Sulochana Wijesundera, BioMed Research International 2017;11pages, Article ID 4658584 (2017)
Trichoderma virens β-glucosidase I (BGLI) gene; expression in Saccharomyces cerevisiae including docking and molecular dynamics studies
“Trichoderma virens β-glucosidase I (BGLI) gene; expression in Saccharomyces cerevisiae including docking and molecular dynamics studies”, G. H. Ishan Maduka Wickramasinghe, Samith Indika Rathnayake N. V. Chandrasekharan, Samantha Weerasinghe, R. L. C. Wijesundera and W. S. Sulochana Wijesundera, BMC Microbiology, 17:137 (2017)
Rotational-Diffusion Propagator of the Intramolecular Proton–Proton Vector in Liquid Water: A Molecular Dynamics Study,
Madhavi, W. A. M.; Weerasinghe, S.; Momot, K. I., Rotational-Diffusion Propagator of the Intramolecular Proton–Proton Vector in Liquid Water: A Molecular Dynamics Study., J. Phys. Chem. B 2017, 121 (48), 10893–10905.
Rotational diffusion propagator of collagen-bound water molecules
W.A.M. Madhavi, S. Weerasinghe, K.I. Momot, Rotational diffusion propagator of collagen-bound water molecules, ANZMAG Conference, Australia, December 2017
Rotational Diffusion of Liquid Methane: A Molecular Dynamics Simulation Study
W.A.M. Madhavi, S. Weerasinghe, K.I. Momot, Rotational Diffusion of Liquid Methane: A Molecular Dynamics Simulation Study, ICCMS Proceedings, 2017, 214-217
Molecular dynamics simulation study of the rotational diffusion of liquid methane
W.A.M. Madhavi, S. Weerasinghe, K.I. Momot, Molecular dynamics simulation study of the rotational diffusion of liquid methane, Research Symposium, University of Colombo, 2017
1H nuclear spin relaxation rates of water near a collagen molecule
W.A.M. Madhavi, S. Weerasinghe, K.I. Momot, 1H nuclear spin relaxation rates of water near a collagen molecule, Conference on Atomistic Simulations of Biomolecules, Trieste, Italy, 2017