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Molecular Dynamics in Pharma

31st March 2023, SOAS, London

Molecular dynamics (MD) has established itself as a key tool in the pharmaceutical industry and drug development pipeline. Traditionally, free energy calculations have been used to predict the binding affinity of small molecules in the drug design cycle and remain a core method in the field. Although extremely useful, other approaches have been developed in a variety of industrial settings that go beyond the traditional free energy approach. The “MD in Pharma” meeting aims to highlight some of the key developments of MD applied in the pharmaceutical industry and stimulate discussion about the future direction of new and emerging methodologies.


Christopher Lind, Evotec (Abingdon, UK)

Maria Musgaard, OMass Therapeutics (Oxford, UK)

Miroslav Suruzhon, Exscientia (Oxford, UK)

Paul Mortenson, Astex (Cambridge, UK)

Antonija Kuzmanic, Schrödinger (London, UK)

Aniket Magakar, Boehringer Ingelheim (Biberach, Germany)

Huafeng Xu, Roivant (New York, USA)


The meeting will run from 09:00 – 16:30 with talks lasting for 30 minutes each with 10 minutes for questions. There will also be opportunities for networking throughout the day.

  • 09:00 – 10:10
    Arrival / registration and coffee

  • 10:15 – 10:55
    Christoffer Lind

    “Combining FEP with QM interaction energies for ligand affinity prediction and optimisation”

  • 11:00 – 11:40
    Maria Musgaard


  • 11:45 – 12:25
    Miroslav Suruzhon


  • 12:30 – 13:25

  • 13:30 – 14:10
    Paul Mortenson


  • 14:15 – 14:55
    Antonija Kuzmanic


  • 15:00 – 15:40
    Aniket Magakar

    “MD-SIMBA: An automated tool to interpret the interactions of biomolecules in motion for drug design”

  • 15:45 – 16:25
    Huafeng Xu


  • 16:30 – late
    Closing remarks & drinks

Note: This agenda may be subject to change

Registration details

Attendees are invited to register for the event by following the links below. Please buy your ticket and register through the “tickets” and “Registration form” links to ensure your place!

Conference Fees

TicketCost (£)
PhD / Student (MGMS member)Free
PhD / Student (non-MGMS member)30
Academic (MGMS member)70
Academic (non-MGMS member)100
Industry (MGMS member)100
Industry (non-MGMS member)130


Unfortunately we are unable to offer accommodation in London. Please source local hotels or B&Bs if you require accommodation.

Travel expenses

We are only able to offer travel expenses for speakers at the event.

Cancellation and refund policy

We offer full refunds made prior to and including 17th February 2023, after which no refund will be possible.

  • Russell Square (Piccadilly Line)
  • Goodge Street (Northern Line)
  • Tottenham Court Road (Central and Northern Lines)
  • Euston (Victoria and Northern Lines & Mainline trains)
  • Euston Square (Circle, Hammersmith & City and Metropolitan Lines)


The “Molecular Dynamics in Pharma” meeting was co-organised with the Molecular Graphics and Modelling Society (MGMS).

The Molecular Graphics and Modelling Society (MGMS) was formed in 1981 to bring together scientists working in different fields of study (such as chemistry, physics, biology, mathematics and computer science) who have a common interest in molecular modelling and graphics. The MGMS is a charity run by volunteers (both from academia and industry) who also have a keen interest in the subject. The society’s core activities involve the organising of conferences relevant to its community, as well as developing and encouraging scientists at the start of their careers. Anyone with an interest in the subject field can join, and members receive discounts on conference/courses that are organised by the society.