01
Molecular Docking
Studying protein–ligand interactions, binding poses and molecular recognition to support structure-based discovery.
WHERE BIOLOGY MEETS COMPUTATION
Hello, I'm
GopukrishnanR.
Senior Scientist (Applications) – CADD
Exploring molecular interactions and applying computational insight to advance drug discovery research.
01 / INTRODUCTION
A little about me.
Curiosity, computation and a commitment to meaningful science.
Turning complex biological questions into computational insights.
+Scientific sessions
/10MSc CGPA
stPoster award
I'm a computational biology postgraduate specializing in Computer-Aided Drug Design, currently working as a Senior Scientist (Applications) – CADD at Zastra Innovations Pvt Ltd.
My work spans molecular docking, molecular dynamics simulations, protein–ligand interactions and structure-based drug design. My research interests include peptide-based inhibitor design and computational approaches relevant to neurodegenerative diseases.
Explore my journey02 / SPECIALIZATIONS
Research expertise.
Where scientific thinking meets practical computational methods.
02
Molecular Dynamics
Using simulation-based approaches to investigate molecular behavior, stability and interactions over time.
03
Structure-Based Drug Design
Designing and validating in-silico workflows for drug discovery and lead-optimization research.
04
Computational Biology
Connecting structural biology, sequence analysis and bioinformatics to explore biological research questions.
03 / COMPUTATIONAL TOOLKIT
Tools & technologies.
PyMOL
Visualization
GROMACS
MD simulation
AutoDock
Docking
Schrödinger
CADD suite
AMBER
MD simulation
Python
Programming
R
Data analysis
ChemDraw
Chemical drawings
Also experienced with NAMD, HADDOCK, HDock, Glide, PyRx, Discovery Studio, Open Babel and biological databases.
04 / SELECTED RESEARCH
Research in focus.
Exploring molecular systems, therapeutic targets and computational approaches.
Research summaries describe project objectives and approaches from my CV. Detailed results, figures and source materials can be added when cleared for publication.
05 / APPROACH
From question to insight.
An illustrative view of a structure-based computational research workflow.
01
Define
Frame the research question and investigate biological targets.
02
Prepare
Curate structures, ligands and the computational system.
03
Model
Apply docking and appropriate molecular modelling methods.
04
Simulate
Study molecular behavior through simulation when relevant.
05
Interpret
Assess findings and connect insights with research goals.
06 / SCIENTIFIC CONTRIBUTIONS
Publications & abstracts.
A selection of authored contributions and conference abstract proceedings.
Identification of Active Principles in Belladonna for Migraine Treatment: An in-silico Approach
Smitha P., Gopu Krishnan R., Sunitha P. · HOMOEOVISION 2025, International Homoeopathic Conference
Rational Design of TP5-Derived Peptidic Inhibitors Targeting GSK3β for Potential Neuroprotection in Alzheimer's Disease
National Symposium on Chemical Biology and Drug Design · Jubilee Centre for Medical Research · Book of Abstracts, ISBN 978-81-963534-4-5
Research abstract published in INCD-2025 conference proceedings
7th International Conference on Nutraceuticals and Chronic Diseases, in conjunction with the 11th Symposium on Translational Cancer Research
Exploring Inducible Binding Conformations Using Cresset's Flare
International Conference on AI for Genomics and Drug Discovery · Bharathiar University, Coimbatore · Book of Abstracts
07 / ACADEMIC COMMUNITY
Speaking & scientific engagements.
Sharing research, exchanging ideas and supporting scientific learning.
+Scientific sessions
delivered
delivered
28 JAN2026
CONFERENCE PRESENTATION
Exploring Inducible Binding Conformations Using Cresset's Flare
International Conference on AI for Genomics and Drug Discovery · Bharathiar University
28 OCT2025
CME PROGRAMME
Case Scenarios of Evidence-Based Ayurvedic Approach
Government Ayurveda College, Thiruvananthapuram
23 JUL2025
INVITED LECTURE
Responsible AI in Research & Academia
Department of Psychology · University of Kerala, Kariavattom
MAR2025
HANDS-ON WORKSHOP
Bioinformatics Tools and Techniques
Resource Person · Mar Ivanios College, Kerala
08 / THE JOURNEY
Experience & education.
A path shaped by science, computational research and continuous learning.
PROFESSIONAL EXPERIENCE
Senior Scientist (Applications) – CADD
Zastra Innovations Pvt Ltd
Computational drug discovery workflows, molecular modelling application support, simulation and analysis of protein–ligand interactions.
Research Project
Laboratory of Computational and Structural Biology · JCMR
TP5-derived peptidic inhibitor design targeting GSK3β in a neuroprotection research context.
EDUCATION
MSc Computational Biology & Bioinformatics
University of Kerala · CADD Specialization
CGPA: 9.5/10
BSc Biochemistry
University of Kerala
CGPA: 8.03/10
Diploma in Medical Coding
Transorze Solutions · Kollam, Kerala
09 / RECOGNITION
Recognized for research.
FIRST PRIZE · POSTER PRESENTATION
Rational Design of Peptidic Inhibitors Against GSK3β for the Treatment of Alzheimer's Disease
7th International Conference on Nutraceuticals and Chronic Diseases (INCD-2025), held with the 11th Symposium on Translational Cancer Research, University of Kerala.
10 / LET'S CONNECT
Let's explore what's possible.
Interested in computational biology, scientific collaborations, research discussions or academic opportunities? I'd be glad to connect.