Date: Wednesday 15th May 2024
Time: 3pm BST / 4pm CEST / 10am ET / 7am PST
Duration: 45 minutes
Format: Webinar

Abstract
With advances in structure determination and computing resources, molecular 
dynamics (MD) simulations are emerging as an essential tool in computational 
drug design. MD enables you to explore structural rearrangements of 
ligand-target complexes and identify the energetic contributors to binding 
affinity, at the atomistic detail. This approach traditionally required 
expert knowledge due to the technical steps involved in the simulation 
set-up, as well as in analyzing the results. Therefore, to make molecular 
simulation more accessible, Flare incorporates an easy-to-use MD 
environment with streamlined workflows that allow users to prepare, run, 
and analyze simulations within a single platform. In this webinar, we will:

- Illustrate how you can use the built-in functions of Flare to prepare the 
starting configuration for simulation, a critical step for MD success.

- Demonstrate how you can easily set up an MD run by using Flare 
out-of-the-box simulation settings. We also show that Flare supports more 
advanced MD techniques, including the ability to generate custom parameters
and apply enhanced water sampling.

- Finally, we present a broad range of analysis tools in Flare that allow 
you to interpret the MD trajectory from multiple perspectives.

Together, Flare’s MD implementation provides a simple-to-use yet 
function-rich application that can aid in developing more precise 
strategies for drug discovery.


About the presenter

Trung Kien Nguyen

Dr Kien Nguyen obtained his PhD in physics from Northeastern University 
in Boston, USA. Kien has over 10 years of research experience in 
large-scale molecular Trung Kien Nguyen simulations. His scientific 
contributions have been in areas of ribosome dynamics for antibiotics 
research, SARS-CoV-2 for novel vaccine development, and membrane-bound 
Ras/Raf proteins for precise cancer treatment. Kien is now an Application 
Scientist at Cresset. His responsibilities include advising customers on 
the optimal use of Cresset CADD solutions and help them achieve their drug
discovery goals.

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