International Workshop

Tools and Techniques to Perform Molecular Modelling and Computer-Aided Drug Design

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Event Details

International Conference In Virtual Mode


Online Registration

Last Date of Registration: 8th January 2021

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Programme Schedule

Workshop: 11th-17th January 2021



User Profiles


MMTT - 2021 Workshop

The workshop on “Tools and techniques to perform molecular modelling and computer-aided drug design” (MMTT-2021), aims to provide a platform for medicinal/computational researchers to utilize the knowledge for computer-aided drug design, discovery, and development. The basic idea is to teach how we perform modern molecular modelling, why we should do it, and most importantly, explain the basics behind the mouse clicks to the beginners.

Salient features of the workshop are as follows:

  • Basic introduction to drug design
  • Molecular docking using different tools such as Autodock, Glide, etc.
  • Introduction to PYMOL, VMD, Openbabel, and Maestro interfaces
  • Theoretical methods and algorithms to determine protein structure. Major pitfalls or challenges in determining protein structure. Open-source tools for homology modelling (MODELLER)
  • Introduction and applications of force field
  • Deciding reaction centre in covalent docking using ligand-based approaches like QSAR, Pharmacophore modelling, Machine learning, etc.
  • Introduction to freely available molecular dynamic engines like NAMD, GROMACS, and DESMOND
  • Reaction modelling, QM/MM studies. Introduction to Gaussian and Jaguar
  • Case studies on Drug discovery.

Who should attend?

The participants of the workshop may be students, research scholars, post doctoral fellows and young faculties with background in medicinal/computational chemistry and biology.



National Institute of Pharmaceutical Education and Research (NIPER) is the first national level institute in pharmaceutical sciences with a proclaimed objective of becoming a centre of excellence for advanced studies and research in pharmaceutical sciences. NIPER is given the Institute of National Importance (INI) status by an act of Parliament of India. NIPER-Guwahati is the only National Institute in Pharmaceutical Sciences in the entire North Eastern Region of India. It was established in the year of 2008 to provide high quality education and research with focus on exploitation of natural and synthetic products of this region for drug discovery and development. Currently, NIPER-G offers postgraduate as well doctoral studies in various discipline of Pharmaceutical science. To meet the scientific as well as social responsibilities, six national level centres are continuously fulfilling the need and requirements under the flagship of NIPER-G.

Invited Speakers

Prof. G Narahari Sastry, NESIT Jorhat

Prof. G P S Raghava, IIIT Delhi

Prof. P V Bharatam, NIPER Mohali

Prof. A Shurki, The Hebrew University of Jerusalem, Israel

Prof. Sam de-Visser, University of Manchester, UK

Prof. Etienne Derat, Sorbonne Université Paris, France

Prof. Devesh Kumar, BBAU Lucknow

Prof. Hajime Hirao, City University, Hong Kong

Prof. Sandip Paul, IIT Guwahati

Prof. Aditya Narayan Panda, IIT Guwahati

Prof. Kunal Roy, Jadavpur University, Kolkata

Dr. Madhavi Sastry, Schrodinger

Dr. Deva Priyakumar, IIIT Hyderabad

Dr. F A Pasha, CRD, SABIC, Saudi Arabia

Dr. Jagannath Mondal, TIFR Hyderabad

Dr. Rajat Desikan, Invictus Oncology, Delhi

Dr. Avital Sharir-Ivry, McGill University, Canada

Dr. Priyadarshi Satpati, IIT Guwahati

Dr. Nihar Ranjan Jena, IIIT-DM Jabalpur

Dr. Manavalan Balachandran, Ajou University Medical Center, South Korea

Dr. Sandeep Kumar Dhanda, St. Jude Children's Research Hospital, USA

Dr. Chinmayee Choudhury, PGIMER Chandigarh

Dr. Priyanka Banerjee, Charite and Freie University, Berlin

Dr. Harinder Singh. J. Craig Venter Institute, Rockville, MD, USA

Dr. Hemant Kumar Srivastava, NIPER Guwahati



Dr. USN Murty, Director
National Institute of Pharmaceutical Education and Research (NIPER) Guwahati.
Sila Katamur (Halugurisuk),
Changsari, Kamrup,
Guwahati 781101,
Assam (India).

Institutional Advisory Board

Dr. V G M Naidu
Dr. P Radha Krishnanand
Dr. S Tamilvanan
Dr. S K Banerjee
Dr. A Alexander
Dr. R Adela

International Advisory Board

Prof. Bharatam P V, NIPER Mohali
Prof. Chattaraj P K, IIT Kharagpur
Prof. Derat E, Univ. Sorbonne, France
Prof. de-Visser S, Univ. Manchester, UK
Prof. Kumar D, BBAU Lucknow
Prof. Punniyamurthy T, IIT Guwahati
Prof. Raghava G P S, IIIT Delhi
Prof. Sastri C V, IIT Guwahati
Prof. Sastry G N, CSIR-NESIT Jorhat
Prof. Shurki A, Hebrew University, Israel
Dr. Akshai Kumar A S, IIT Guwahati
Dr. Jena N R, IIIT Jabalpur
Dr. Kancharla P K, IIT Guwahati
Dr. Pasha F A, CRD, SABIC, Saudi Arabia
Dr. Priyakumar D, IIIT Hyderabad

Organizing Committee

Dr. Kalyan Kumar Sethi
Dr. Piyush Tehri
Mr. Sumon Choudhury
Mr. Suyash Pant
Ms. Bhakti Hirlekar
Ms. Abha Mishra
Ms. Vaidehi Bhavsar
Ms. Komati Bhanu Rekha


Dr. Hemant Kumar Srivastava
Associate Professor, Department of Medicinal Chemistry, NIPER-G


National Institute of Pharmaceutical Education & Research Guwahati
Sila Katamur (Halugurisuk),P.O.: Changsari, Dist: Kamrup, Assam,
Pin: 781101, Assam, India

+91-79877-45517 (WhatsApp)