Training & Workshops Services

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Who this training is for

Live hands-on workshops, institutional training programs, and 1-on-1 research mentorship in DFT, CADD, and Molecular Dynamics for scholars, faculty, and industry scientists.

Academic Community

Academic Community

M.Sc. students, PhD scholars, postdocs, and university faculty looking to build independent computational capabilities or integrate in-silico workflows into active research projects.

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Industry Professionals

Industry Professionals

R&D scientists, medicinal chemists, materials engineers, and biotech researchers seeking to upskill in state-of-the-art computational toolkits and automated pipelines.

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Departments and Institutions

Departments & Institutions

Universities, research institutes, and corporate R&D centers needing customized, cohort-based technical training.

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Flexible program formats

Choose the depth and pace that fits your goals, from a fast-paced bootcamp to a full month of advanced research training.

Intensive Bootcamp – 7 days

Intensive Bootcamp

Focus
  • Basic molecular docking workflows
  • Single-molecule DFT optimizations
  • Beginner MD setups

Ideal for first-time users who want a working pipeline, fast.

Deep-Dive Masterclass – 10 days

Deep-Dive Masterclass

Focus
  • Transition-state searches
  • Periodic boundary systems
  • Virtual screening funnels

Ideal for researchers ready to apply methods to their own systems.

Advanced Research Training – 1 month

Advanced Research Training

Focus
  • Script automation
  • Advanced free-energy calculations (MM/PBSA)
  • Surface catalytic modeling & publication-ready data extraction

Ideal for labs building independent, publication-grade capability.

Core training offerings

Structured curricula spanning electronic structure theory, structure-based drug design, and molecular dynamics.

DFT & Materials Science

  • Geometry optimizations & reaction mechanism searches
  • HOMO–LUMO analysis, NBO & MEP surface mapping
  • Periodic DFT for crystalline solids & surfaces
  • Band structure, DOS & adsorption energy profiling
DFT and materials science

In-Silico Drug Design & Screening

  • Structure-based & ligand-based CADD
  • Protein target prep & grid box setup
  • High-throughput docking (small molecules, peptides, macromolecules)
  • Virtual screening & decoy discrimination
In-silico drug design and screening

Molecular Dynamics (MD)

  • Solvated, membrane & multi-component system assembly
  • Trajectory processing (RMSD, RMSF, Rg, H-bonds, SASA)
  • Binding free energy via MM/PBSA & MM/GBSA
  • Post-processing & analysis automation
Molecular dynamics simulation

Specialized Training Tracks

  • Institutional & departmental workshops with cohort tracking
  • Curricula aligned to course outlines or lab mandates
  • 1-on-1 research mentorship
  • Script debugging & output interpretation support
Specialized training tracks and mentorship

Core software stack

Click a tool to jump to the training track it's used in.

Training tracks

Tap a track or tool to jump straight to its training section.

What every participant gets

Every workshop and mentorship track ships with the same complete support package.

Live Interactive Sessions

Direct instruction via Google Meet with live Q&A and screen-share troubleshooting.

Full Session Recordings

Lifetime or long-term access to complete video archives for self-paced review.

Script Repositories

Pre-configured submission scripts, parameter files, force-field templates, and terminal automation utilities.

Verified Completion Certificates

Official VCL certificates featuring unique verification IDs for academic portfolios and LinkedIn profiles.

Train your whole department

Get a workshop tailored to your course outline, lab mandate, or R&D pipeline.

Request Custom/Departmental Workshop