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biotechnology. Its research activities aim to understand and master living systems through various approaches, including molecular dynamics, simulation, and data decryption, supported by artificial intelligence
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cost of MD simulations by several orders of magnitude. Notable examples of our work in this area include Boltzmann Generators [1 ,2 ], Surrogate-model Assisted Molecular Dynamics [3 ], and Implicit
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, molecular dynamics, stochastic dynamics, Monte Carlo and analytical methods) and its thorough validation using advanced experimental techniques (such as mass spectrometry, electron microscopy, radiochemistry
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descriptors to support machine learning model development to accelerate materials discovery: Perform high-throughput DFT and molecular dynamics simulations to investigate the thermodynamic, structural, and
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sequencing, and predictive modelling to define the immediate molecular consequences of light and temperature signals. One crucial component of plants’ sensory network is the circadian clock. In plants
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Development and application of new methods for studying allosteric regulation in chaperone complexes
methods and models for the study and simulation of protein folding processes; in the development and application of coarse-grained models for the study of the dynamics of single proteins and complexes; in
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educational system. Strong background in molecular modeling, molecular dynamics simulations, or computer-aided drug design. Proven record of programming language through publicly available Github/Gitlab
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Jerzy Haber Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences | Poland | 15 days ago
properties and a variety of potential applications. Application of the molecular dynamics methods combined with the approach based on the thermodynamic models of multicharged surfactant adsorption can provide
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: Computational biophysics, drug delivery, protein design Keywords:Computer simulations, coarse-grained model, molecular dynamics, membrane fusion, fusion protein, protein design Funding of the PhD candidate: ERC
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nanoparticles, cell survival and radioresistance. The MS-RADAM research programme combines state-of-the-artc omputational multiscale modelling (using DFT/TDDFT methods, collision theory, molecular dynamics