The Computational Chemistry Group (CCG) @ Computational Engineering and Networking (CEN) is a major research group of AMRITA, nurtured, guided and headed by Dr. P. K. Krishnan Namboori, focuses on research activities related to theory and computer simulation of chemical and molecular processes. The computational techniques range from ‘ab initio’ electronic structure methods through classical molecular simulation to mesoscale simulation. Our research activities spread mainly in the areas of nanotechnology, pharmaceutical engineering, drug design and delivery systems, biosynthesis, material science and Bio-soft computing. Our focus is on explaining practical phenomena in chemistry, biophysics, biomedical engineering, drug designing, biometrics, nanotechnology and material science through fundamental principles of quantum chemistry, molecular mechanics, thermodynamics and statistical mechanics. The research activities of the group are disposed in the following divisions:


Pharmacogenomics (PG)


Computational Nanotechnology (CNT)


Drug Design and Development (DDD)


Drug Delivery Systems (DDS)


Computational Material Science(CMS)


Pharmaceutical Engineering
(PE)


Pharmacoinformatics (PI)


Molecular systems biology
(MSB)


Smart Materials and Systems
(SMS)

CCG Open source intiative

CCG is involved in active research by providing training programs/workshops and guidance to Post Graduate, M.Phil and PhD students, undertaking projects and facilitating research activities in the above thrust areas and collaborating with national and international centers with similar research interests. We have already developed own software mentioned below as a part of a major initiative, CCG open source initiative, taken up by the group.

  • CCGMex 1.01-Microsatellite analysis tool
  • Computerized Research Management System
  • AD3-Amrita Drug Designing Database
  • AMRITA Anticancer drug predictor 1.01
  • AMRITA phospholipidosis prediction tool 1.01
  • CCGps 1.01-Tool for prediction of protein stability
  • CCGsl 1.01-Tool for prediction of subcellular location of proteins
     

In a small span of time, this group has emerged out as one of the major research groups of the university with sufficient number of publications in the national/international journals and conferences. Our regular training programs include:

  • A summer school cum hands on project training of one and a half month's duration "AMRITA Insights Into Molecular Modeling and Simulation - AIMMS', meant for the P.G. / Research students of the areas such as Chemistry, Bioinformatics, Biotechnology, Microbiology, Nanotechnology, Biomedical Engineering and related areas.
  • An exhaustive workshop cum training program for computational drug designing namely' AMRITA Insight into Computer Aided Drug Design-AICADD' of one month duration meant for M.Pharm/ M.Sc (Pharmaceutical Science) and related areas. This program is arranged twice every year, AICADD-Summer and AICADD-winter.
  • The research group is involved in the AMRITA-Chicago collaboration projects (A collaborative initiative between Chicago University and AMRITA Vishwa Vidyapeetham) by providing the pharmacogenomic research activities.
  • Major Academic Projects of 6 months - 1 Year Duration meant for the P.G Students.
  • Ph.D Training - Research Projects
     

Collaboration


Vikram Sarabhai Space Centre,
Trivandrum


University of Kerala,
Kerala


Mahatma Gandhi University,
Ernakulum


 Karpagam College of Pharmacy,
 Tamil Nadu


Bharathiar University,
Coimbatore


Kerala Agricultural University


Kerala State Council for Science,
Technology and Environment, Trivandrum

Projects

FUNDED PROJECTS

  1. Modeling the effects of Decreased level of GABA and accumulation of GHB on GABA receptors and its effect on pediatric/ neonatal seizures, funded by  Kerala State Council for Science, Technology and Environment, Sasthra Bhavan, Pattom, Thiruvananthapuram-695004. (Completed)
  2. Particulate Polymer Composites for Space Applications: Modeling and Simulation of Physical, Mechanical and Rheological Properties, funded by VSSC, Indian Space Research Organization (ISRO), Trivandrum (On Going)