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Computational Chemistry Projects at hyderabad, Computational Chemistry Projects at pune, Computational Chemistry Projects at chennai, btech training, mtech training, certification, certificate, courses, college, lab, institution, Computational Chemistry Projects at Indore, Computational Chemistry Projects at Chandigarh , Computational Chemistry Projects at Gandhinagar, Computational Chemistry Projects at Gujarat, Computational Chemistry Projects at Nagpur, Computational Chemistry Projects at Patna, Computational Chemistry Projects at Kharagpur, Computational Chemistry Projects at Tatanagar Ranchi, Computational Chemistry Projects at India, Computational Chemistry Projects at Andhra Pradesh, Computational Chemistry Projects at Tamilnadu, Computational Chemistry Projects at Karnataka, Computational Chemistry Projects at Kerala, Computational Chemistry Projects at Maharashtra, Computational Chemistry Projects at Orissa, Computational Chemistry Projects at Chattisgarh, Computational 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Computational Chemistry Projects

Choose industry-ready and research-focused Computational Chemistry project topics at NTHRYS: DFT, MD, QM/MM, QSAR, free energy, materials, catalysis, drug design, and more.

Please choose one of the thrust areas mentioned below or let us know your interested area of project work.

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  • High-throughput DFT screening of heterogeneous catalysts
  • QSAR and QSPR models for ADMET and toxicity prediction
  • Molecular docking workflow automation for virtual screening
  • Molecular dynamics simulations for protein stability assessment
  • Free energy perturbation for lead optimization
  • COSMO-RS based solvent selection for green processes
  • Reaction mechanism elucidation for process scale-up
  • Computational design of corrosion inhibitors
  • Crystal structure prediction for polymorph risk mitigation
  • Computational spectroscopy (IR, Raman, NMR) assignment aid
  • Battery electrolyte design using ab initio molecular dynamics
  • Coarse-grained MD for polymer and formulation property prediction
  • Computational photostability studies for drug substances
  • In silico impurity fate and purge risk assessment
  • Computational fluid dynamics for reactor mixing and heat transfer
  • Ligand efficiency and multi-parameter optimization dashboards
  • Homology modeling and active site mapping for novel targets
  • Fragment-based design with hotspot mapping
  • PBPK modeling integration with in silico physicochemical data
  • COSMOmic and membrane permeability prediction
  • Surface science simulations for catalytic materials
  • Cheminformatics pipeline for library curation and diversity
  • Quantum chemistry for spectroscopic fingerprint libraries
  • Kinetic modeling and microkinetics for catalytic cycles
  • Force field parameterization for novel small molecules
  • Computational evaluation of excipient compatibility
  • Machine learning models for yield and selectivity prediction
  • Scale-up risk modeling from lab to pilot computations
  • Computational evaluation of solvent recovery and recycle
  • In silico design of metal–organic frameworks for gas separation

Below are some focused areas that are more research-oriented, designed to help you dive deeper and explore advanced aspects.

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  • Advanced DFT functionals benchmarking and error analysis
  • QM/MM studies of enzymatic reaction mechanisms
  • Enhanced sampling methods: metadynamics and umbrella sampling
  • Alchemical free energy methods: TI, FEP, BAR
  • Noncovalent interaction analysis: SAPT and EDA
  • Excited-state calculations using TD-DFT and ADC
  • Path integral MD for nuclear quantum effects
  • Reactive MD with ReaxFF for combustion and degradation
  • Development of machine-learning interatomic potentials
  • Coarse-grained model development and validation
  • Solvation models: PCM, SMD, and explicit solvent comparison
  • Markov state models from long-timescale MD trajectories
  • Water network analysis in protein-ligand binding
  • Quantum tunneling in hydrogen transfer reactions
  • Computational catalysis: scaling relations and volcano plots
  • Automated reaction discovery and minimum energy paths
  • Crystal structure prediction and lattice energy ranking
  • Polarizable force fields for ions and biomolecules
  • Electron transfer theories and Marcus parameters in silico
  • Topology and graph-based molecular representations
  • Generative models for de novo molecule design
  • Multi-objective optimization in drug and materials design
  • Free energy landscapes and conformational ensembles
  • Quantum embedding and density-based QM region selection
  • Computational photochemistry and conical intersections
  • Bayesian calibration of computational chemistry models
  • Benchmarking basis sets and dispersion corrections
  • Host–guest binding thermodynamics and selectivity
  • Ensemble docking and induced-fit effects
  • Computational enzyme design and active site engineering

Below focused areas below are not just for researchers — they are also practical and useful for government organizations.

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  • Computational toxicology and alternative to animal testing (in silico)
  • Environmental fate and transport modeling of industrial chemicals
  • Risk assessment frameworks using QSAR/QSPR for new substances
  • Air and water pollutant dispersion simulations for policy planning
  • Food additive and contaminant screening using computational methods
  • Forensic identification and analog prediction of illicit substances
  • National compound registry curation with cheminformatics
  • Regulatory validation of predictive models under OECD principles
  • Chemical emergency plume modeling and response planning
  • Computational support for water quality standards and thresholds
  • Green chemistry assessment for public procurement
  • Exposure modeling integrated with demographic datasets
  • Computational evaluation of endocrine disruptors
  • PFAS property prediction and remediation strategy modeling
  • Pesticide fate modeling across climatic zones
  • Toxicokinetic modeling for priority chemical listings
  • Open data standards and model reporting for transparency
  • Computational training programs for GLP and auditors
  • National-scale prioritization of chemicals via ML risk scores
  • Standards for reproducible research and model governance
  • Biodegradation pathway prediction for waste management
  • Computational support to biosurveillance and countermeasure design
  • Policy impact modeling for emission reduction scenarios
  • Interagency platforms for secure chemical data sharing
  • Benchmark datasets for regulatory acceptance of models
  • Digital twins of municipal water networks for contaminant control
  • Computational evaluation of materials for public infrastructure
  • In silico frameworks for nanomaterial safety assessment
  • Standard operating procedures for model verification
  • Public dashboards for chemical safety risk communication

Few more focused areas for those who can push boundaries.

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  • Multiscale coupling: QM/MM/MD for complex reactive systems
  • Quantum computing algorithms for chemistry problems
  • Neural network potentials for heterogeneous catalysis
  • Enhanced sampling with reinforcement learning
  • Active learning loops for autonomous discovery
  • Large-scale binding free energy benchmarks across targets
  • Graph neural networks for reaction prediction
  • Computational design of photoactive molecular devices
  • Electron density learning and density functional development
  • Generative chemistry guided by synthesizability constraints
  • Polariton chemistry and cavity modified reactivity
  • RNA-targeted small-molecule design in silico
  • Free energy surfaces of intrinsically disordered proteins
  • Allosteric modulation and cryptic pocket discovery
  • Solvation thermodynamics with 3D-RISM and GRID inhomogeneous fluids
  • Ensemble-based structure refinement using cryo-EM data
  • High-dimensional uncertainty quantification in simulations
  • Benchmarking transferable coarse-grained force fields
  • Computational protein design for catalytic antibodies
  • End-to-end pipelines for AI-driven de novo design
  • Enhanced conformer generation for macrocycles
  • Chiral recognition and enantioselective binding studies
  • Algorithmic advances in global optimization for docking
  • Explicit polarizability and many-body effects in liquids
  • Redox potential predictions and electrochemistry modeling
  • Computational immunochemistry and epitope mapping
  • High-throughput mapping of chemical reaction networks
  • Unsupervised discovery of order parameters in phase transitions
  • Open-source workflows and reproducibility toolchains
  • Benchmark challenges for community model validation


Computational Chemistry Project Fee Structures

Duration Academic Mode Professional Mode Industrial Mode
5 Days Rs 3750 Rs 8250 Rs 12000
10 Days Rs 4500 Rs 9750 Rs 13500
15 Days Rs 4950 Rs 10500 Rs 16500
20 Days Rs 6750 Rs 13500 Rs 19500
30 Days Rs 7500 Rs 16500 Rs 24000
45 Days Rs 9000 Rs 19500 Rs 28500
2 Months Rs 10500 Rs 27000 Rs 37500
3 Months Rs 12000 Rs 34500 Rs 45000
4 Months Rs 18000 Rs 42000 Rs 60000
5 Months Rs 22500 Rs 51000 Rs 67500
6 Months Rs 27000 Rs 60000 Rs 82500
7 Months Rs 28500 Rs 75000 Rs 90000
8 Months Rs 31500 Rs 90000 Rs 112500
9 Months Rs 36000 Rs 112500 Rs 142500
10 Months Rs 43500 Rs 132000 Rs 165000
11 Months Rs 48000 Rs 142500 Rs 202500
1 Year Rs 57000 Rs 150000 Rs 225000
18% additional GST on all fee structures.
Installment options are available for all durations.

NTHRYS Students

Deliverables Academic Mode Professional Mode Industrial Mode
Certification
Hands-On Practical Exposure
Thesis
PowerPoint Assistance
Protocol Repetitions
Industrial Protocol Access
Industrial SOP Access
Field Trips (Optional)
Industrial Product Formulation Work
Industry Start Up Assistance 1 Year Duration
Industrial Visit Access 6 Months Duration (2 Visits)
Publication Coauthorships 3 Months Duration onwards
References
Recommendations
Experience Letters 6 Months Duration Onwards
Placement Assistance 6 Months Duration Onwards
Placement Guarantee 1 Year Duration
Modes Available: Offline and Online / Virtual

Offline Locations

Hyderabad
Cherlapalli IDA, 500051
Chennai
Parrys Corner, 600001
Bangalore
Jalahalli, Bahubali Nagar
Kochi
Aroma Gardens, Beside Townhall Metro
Visakhapatnam
Address will be updated in few days
Bhubaneswar
Address will be updated in few days
Kolkata
Address will be updated in few days
Patna
Address will be updated in few days
Lucknow
Address will be updated in few days
Chandigarh
Address will be updated in few days
Jaipur
Address will be updated in few days
Ahmedabad
Address will be updated in few days
Indore
Address will be updated in few days
Dallas
825 Watters Creek Blvd, Allen
Contact Us for further queries

Offline Timetable

3 - 5 Hours per day | 4 Days Practicals / week | 1 Day Reporting

Weekly Schedule

  • Tuesday to Friday: Practical Sessions
  • Saturday: Documentation Day
  • Sunday & Monday: Weekend Holidays

Lab Working Hours

9:30 AM to 5:30 PM

Students/Scholars are assigned 3 to 5 hours/day based on their protocols.

Online Mode Workflow

2 to 4 hours per day as per discussed with NTHRYS Management before booking the slot.

All activities (Online / Virtual and Offline) are managed through the NTHRYS Project Dashboard System — a web portal designed exclusively to facilitate, guide, and track your progress throughout each phase.

Phase 1: Topic / Title Finalization

Guided assistance in selecting and refining your research topic or project title within the dashboard interface.

Phase 2: Research Methodology Finalization

Step-by-step guidance in defining objectives, research questions, and methodology using interactive templates and mentor feedback on the dashboard.

Phase 3: Software, Tools, and Statistical Approaches

Installation assistance, tool demonstrations, and access to recommended software provided via the dashboard with mentor instructions and documentation.

Phase 4: Task Execution

Students/scholars execute research tasks on their own systems while mentors monitor and guide progress through the dashboard system.

Phase 5: Results Analysis

Data analysis, results review, and interactive discussions are facilitated through dedicated dashboard modules ensuring research integrity.

Phase 6: Documentation

Proper documentation of results, methodology, and conclusions using dashboard templates, ensuring consistency and completeness.

No Video Calls, No Theory Classes: All learning is task-based, with hands-on execution by students/scholars under the guidance of mentors using the NTHRYS Project Dashboard System.

Important Note
Note 1: Candidates may select any one of the focused areas listed for their project work.
Note 2: Fundamental concepts are provided as guidance for candidates who require them; however, candidates may choose to bypass these sections if desired.
Note 3: All candidates will gain practical, hands-on experience with every step outlined in the provided methodology.
Note 4: Comprehensive placement assistance and career guidance will be available to all candidates during and after the project.
Note 5: We understand that many students may lack basic practical exposure due to shortcomings in their college education. This is not the fault of the students but rather a failure of the institutions and their staff. At NTHRYS, our staff excel at training every student from the ground up, ensuring they gain the necessary skills and experience.


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