Computational Chemistry Laboratory
CCL LABORATORY
Computational Chemistry Laboratory
The first computational chemistry laboratory of Nepal. Molecular modelling and simulation of different kinds of systems from forest biomaterials, clay minerals, nanoparticles, to synthetic chemicals. Virtual screening of phytochemicals for therapeutic usage and as adaptogens.
- Development of nutraceuticals and functional foods
- Structure based drug design
- Building material characterization and optimization from theoretical principles
- Theoretical spectroscopy
- First principles usage for condensed phase analysis
LEADERSHIP
Laboratory In-charge
Dr. Jhashanath Adhikari Subin, Asst. Professor
Forest Biomaterials Science and Engineering
INFRASTRUCTURE
Major Instruments
GPU computers in a cluster
INFRASTRUCTURE
Software/programs
- Various simulation software/programs (GROMACS, CP2k, NWChem, ABINIT, Quantum Espresso, WIEN2k, ORCA, LAMMPS, HOOMD)
- Visualization and pre- and post-processing tools (Avogadro, PyMOL, R, ChimeraX, Biovia Discovery Studio Visualizer, Jupyter notebook, Python)
Research Output
Completed Research in CCL Laboratory
Construction of Molecular Docking Ready Ligand Database
Principal Investigator: Jhashanath Adhikari Subin
Co-Principal Investigator: Dr. Sabina Shrestha
Researcher: Ashish Bhusal (Intern), Sushmita Poudel (Intern)
Completion date: July 2025
Funded by: Ministry of Education, Science and Technology (MoEST) under the Science, Technology and Innovative Program Grant procedure 2081
Anti-cancer assessment of GPCR targeted library by virtual screening, normal mode analysis, and protein dynamics
Principal Investigator: Jhashanath Adhikari Subin
Co-Principal Investigator: Dr. Sabina Shrestha
Researcher: Ashish Bhusal (Intern), Sushmita Poudel (Intern)
Completion date: July 2025
Funded by: Ministry of Education, Science and Technology (MoEST) under the Science, Technology and Innovative Program Grant procedure 2081
Molecular docking, vibrational, and residual fluctuation analysis for hit molecule proposition from Enamine database against neoplasms
Principal Investigator: Jhashanath Adhikari Subin
Co-Principal Investigator: Dr. Sabina Shrestha
Researcher: Ashish Bhusal (Intern), Sushmita Poudel (Intern)
Completion date: July 2025
Funded by: Ministry of Education, Science and Technology (MoEST) under the Science, Technology and Innovative Program Grant procedure 2081
Research Pipeline
Ongoing Research in CCL Laboratory
Secondary Metabolites of Fungi as Immuno-modulators: An in Silico Perspective
Principal Investigator: Jhashanath Adhikari Subin
Co-Principal Investigator: Dr. Sabina Shrestha
Date of initiation: 2025
Funded by: N/A
Computational Assessment of Natural Products of Fungi against Metabolic Diseases and Inflammatory Disorders through Protein-tyrosine Phosphatase 1B Enzyme Modulation
Principal Investigator: Jhashanath Adhikari Subin
Co-Principal Investigator: Dr. Sabina Shrestha
Date of initiation: 2025
Funded by: N/A
Targeting specifically the Exon20 Insertion Mutations among normal mutations and the wild type of EGFR receptor by virtual screening of primary metabolites using in silico approach
Principal Investigator: Jhashanath Adhikari Subin
Co-Principal Investigator: Dr. Sabina Shrestha
Date of initiation: 2025
Funded by: N/A
Identifying hit candidates with possible inhibition capability of human androgen receptor by computational approach: anti-cancer therapeutics design from large database of reactive molecules
Principal Investigator: Jhashanath Adhikari Subin
Co-Principal Investigator: Dr. Sabina Shrestha
Date of initiation: 2025
Funded by: N/A
Virtual Screening of Phytochemicals from Mushrooms with Medicinal Values for the Management of Various Diseases
Principal Investigator: Jhashanath Adhikari Subin
Co-Principal Investigator: Dr. Sabina Shrestha
Date of initiation: 2025
Funded by: N/A
Students Involved in Research
- Nawaraj Pandey- Virtual screening of phytochemicals from Principia utilis Royle (research co-supervision) (nawaraj.pandey@mbust.edu.np)
- Saugat RC- Virtual screening of metabolites from different Mushrooms (research co-supervision) (saugat.rokaya.chhetri@mbust.edu.np)
- Image Acharya- Application of AI methods in protein structure prediction (research co-supervision) (image.acharya@mbust.edu.np)
- Atmaz Kumar Shrestha- Virtual screening of phytochemicals from different Mushrooms against several microbes (research collaboration) (atmaz.kumar.shrestha@mbust.edu.np)
- Binita Silwal- Computational exploration of structural modulation and therapeutic property assessment of different terpenes as anti-diabetic agents (research collaboration) (binita.silwal@mbust.edu.np)
Our Collaborators
§ Organic agriculture program at MBUST
§ Dr. Swagat Shrestha, Department of Chemistry, Amrit College, Tribhuvan University, Nepal (MoU preparation)
§ Dr. Bishnu P. Marasini, Nepal Health Research Council, Gov of Nepal, Maitighar, Nepal (MoU preparation)
§ Dr. Bishnu Regmi, Florida A&M University, USA (MoU preparation)
§ Dr. Dhruba Bhattarai, Lumbini Herbaceuticals P. Ltd., Rupandehi, Nepal (research and product development partner- to be finalized)
COMMUNITY
Social Media Handle
@CCL_Mbust on Instagram.