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XIV Conference of Young Researchers in Atomic and Molecular Physics J2IFAM2023
The Conference of Young Researchers in Atomic and Molecular Physics (J2IFAM) encourages pre-doctoral students and young post-doctoral researchers working in the field of Atomic and Molecular Physics in Spain to share their work and ideas.
1-3 February 2023, Centro Cultural La Corrala, Universidad Autónoma de Madrid.
School on High-Performance Multilayer Molecular Dynamics Approaches 2022
The simulation of chemical and physical processes in complex biological environments requires the combination of different classical and quantum mechanical approaches within static and dynamic frameworks. The school focuses on state-of-the-art computational chemistry methodologies, including dynamic approaches, multilayer schemes for describing solvent and biological environments, and electronic structure analyses. The contents will be explained in theory lectures, on-line and on-site, and hands-on sessions, only for on-site participants.
The school is aimed at master and PhD students, and postdocs in an early stage of their career in the field of computational and theoretical chemistry. There is no registration fee, but accommodation, trip and meals remain however at the borne of the attendees
Registration is open until 31st October 2022.
Online Course on Simulation of Biological Systems 2022
In this course the different computational chemistry methods which are commonly employed for the simulation of biological processes will be explained during the theoretical lectures (12 hours), including classical molecular dynamics, enhanced-sampling methods, and hybrid quantum mechanics/molecular mechanics (QM/MM) schemes. In addition, during the computer exercises (16 hours) we will model different biological processes with free software: AmberTools, Orca, VMD, MoBioTools, WHAM.
The course will be broadcasted live on our YouTube channel (see links below), where you can participate in the chat.
Theory Lectures 14:00 – 17:00 GMT+1:00 Madrid
Day 1. 1st Feb 2022. Molecular Dynamics, Equations of Motion and Force Fields
Day 2. 4th Feb 2022. Periodic Boundary Conditions. Introduction to Enhanced-Sampling Approaches
Day 3. 8th Feb 2022. Umbrella Sampling and Replica Exchange
Day 4. 11th Feb 2022. QM/MM and Research Examples
Computer Exercises 13:00 – 17:00 GMT+1:00 Madrid, Software: AmberTools, Orca, VMD, MoBioTools and WHAM
Day 5. 15th Feb 2022. Classical Molecular Dynamics
Day 6. 18th Feb 2022. Umbrella Sampling
Day 7. 22nd Feb 2022. Computation of Redox Potentials
Day 8. 25th Feb 2022. Computation of Absorption Spectra
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