The basics and state-of-the-art methods for the computer simulation of molecular materials with classical physics are reviewed. The special features of the Milano Chemistry Molecular Simulation (MiCMoS) platform for the treatment of small molecule materials are described. In applications to crystallographic problems, molecular dynamic simulations can successfully complement the static picture provided by X-ray approaches, even for temperature- and pressure-dependent cases. MiCMoS software allows also an approach to liquid and nanoparticle states, taking a glance on frontier issues such as non-equilibrium processes and crystal nucleation.

Classical Molecular Dynamics Simulation of Molecular Crystals and Materials: Old Lessons and New Perspectives / G. Macetti, L. Sironi, L. Lo Presti - In: Chemistry, Molecular Sciences and Chemical Engineering / [a cura di] F. Mocci, A. Laaksonen. - [s.l] : Elsevier, 2023 May 22. - ISBN 9780124095472. [10.1016/B978-0-12-821978-2.00107-0]

Classical Molecular Dynamics Simulation of Molecular Crystals and Materials: Old Lessons and New Perspectives

G. Macetti
Primo
Writing – Review & Editing
;
L. Sironi
Secondo
Writing – Review & Editing
;
L. Lo Presti
Ultimo
Supervision
2023

Abstract

The basics and state-of-the-art methods for the computer simulation of molecular materials with classical physics are reviewed. The special features of the Milano Chemistry Molecular Simulation (MiCMoS) platform for the treatment of small molecule materials are described. In applications to crystallographic problems, molecular dynamic simulations can successfully complement the static picture provided by X-ray approaches, even for temperature- and pressure-dependent cases. MiCMoS software allows also an approach to liquid and nanoparticle states, taking a glance on frontier issues such as non-equilibrium processes and crystal nucleation.
Active pharmaceutical ingredients; Biased molecular dynamics; Crystal growth; Crystal structure prediction; Force field; Intermolecular recognition; MiCMoS; Molecular crystals; Molecular dynamics; Molecular materials; Molecular recognition Nucleation; Self-assembling
Settore CHIM/02 - Chimica Fisica
Settore CHIM/06 - Chimica Organica
22-mag-2023
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2434/970879
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