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Alexander Kyrychenko

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#diffusion models Sep 2026

Towards an Accurate Atomistic Description of Procaine Crystals: Force Field Development and MD Simulation of Solid-to-Liquid Phase Transitions

Rational design of crystalline materials is crucial for material science and pharmaceutical development, requiring molecular modeling as a powerful complementary tool. This study employs molecular dynamics (MD) simulations to investigate the thermal stability, structural evolution, and melting mechanisms of crystalline...

Viktoriia O. Chukhlib, Viktor V. Tokariev, Alexander Kyrychenko · 0 citations

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