Mr. Samith Rathnayake

Lecturer (Temporary)


  • Graduateship in Chemistry – College of Chemical Sciences, Institute of Chemistry Ceylon, Sri Lanka (2013)

  • PhD – University of Colombo, Sri Lanka (Reading)

Current Research and Projects

Molecular Modeling and Binding Studies of Steroids with Transcortin

Virtual screening of small molecules from endemic plants of Sri Lanka as potential drug candidates.

10-Bromo fascaplysin as a Specific Inhibitor for CDK4: Insights from Molecular Modeling.

A rational design of high efficient and low-cost dye sensitizer with exceptional absorptions: Computational study.

Department of Physical Sciences,
Faculty of Applied Sciences,
Rajarata University of Sri Lanka,
Sri Lanka


Research Interests

Molecular Modeling and Computer-aided drug design (CADD): Main focus is to computer-aided drug design, computational prediction and engineering (computationally) of complex biological macromolecules and analysis of their dynamical mechanism of actions in atomic level. This understanding applied for target-based drug design, aiming to develop potent novel therapeutic agents with fewer side effects.

Teaching Subjects

Computational Chemistry (CHE 4201)

Advanced Physical Chemistry II (CHE 4307)

Physical Chemistry II (CHE 2201)

Calculation in Chemistry (CHE 3120),

Electronics and IT for Chemists (CHE 4211)


  • Samith Rathnayake, & Samantha Weerasinghe. Exploring the binding properties of agonists interacting with glucocorticoid receptor: an in silico approach. J Mol Model., 24:342, (2018).

  • Samith Rathnayake, & Samantha Weerasinghe. Development of an Information System of Structures and Force Field Parameters of Chemical Compounds from Sri Lankan Flora. Comb. Chem. High Throughput Screen., 21, 1-7, (2018).

  • G. H. Ishan Maduka Wickramasinghe, Samith Indika Rathnayake N. V.Chandrasekharan, Samantha Weerasinghe, R. L. C. Wijesundera and W. S. Sulochana Wijesundera. Trichoderma virens β-glucosidase I (BGLI) gene; expression in Saccharomyces cerevisiae including docking and molecular dynamics studies. BMC Microbiology., 17:137 (2017).

  • G. H. Ishan Maduka Wickramasinghe,  Samith Indika Rathnayake N. V. Chandrasekharan, Samantha Weerasinghe, R. L. C. Wijesundera and W. S. Sulochana Wijesundera. Expression, Docking, and Molecular Dynamics of Endo-?-1,4-xylanase I Gene of Trichoderma virens in Pichia stipites. BioMed Research International 2017; Article ID 4658584 (2017).

  • Samith Rathanayake, S.Weerasinghe, “Molecular Dynamics Simulation and Binding Studies of Beta-Sitosterol with Transcortin”, Proceeding of the 7th international conference on Computational Systems-Biology and Bioinformatics 2016 (CSBio2016), Macau.

  • Samith Rathnayake, Samantha Weerasinghe,”Investigation of the corticosteroid binding globulin deficiency: A computational approach”, International conference on Computational Modeling & Simulation (ICCMS-2017), Sri Lanka.

  • S.Rathanayake, S.Weerasinghe, “Binding affinity of steroid molecules found from natural products of Sri Lanka to corticosteroid binding globulin receptor using QSAR analysis” , 71st Annual Scientific Session 2015 of Sri Lanka Association for the Advancement of Science.

  • S.Rathanayake, S.Weerasinghe, “A comparison study of binding affinity of cortisol and steroid molecules from Sri Lankan Flora to corticosteroid binding globulin ”, proceedings of the Annual Research Symposium, University of Colombo, October 4, 2015.

  • S.Rathanayake, S.Weerasinghe, “Molecular dynamics simulations and binding studies of chonemorphine with glucocorticoid receptor”, proceedings of the Annual Research Symposium, University of Colombo, October 4, 2016.

  • G.H.I.M Wickramasinghe, S.Rathnayake, Samantha weerasinghe, N.V Chandrasekharan, R.L.C Wijesundera, M.D.N.T Pereraand W.S.S Wijesundera, “Cloning, expression and molecular dynamics simulations of EXNI gene from Trichoderma virens and its expression studies in Pichia stipitis. “2016), Annual Research Symposium, University of Colombo.

  • G.H.I.M Wickramasinghe, N.V Chandrasekharan, Samith Rathnayake, Samantha weerasinghe, R.L.C Wijesundera, W.S.S Wijesundera,β-1,4-xylosidase (XYL) containing recombinant Pichia stipitis: Cloning, Expression, and Homology modeling, EACBEE 2016, Singapore.