Giovanni M. Pavan Research Group

Research

We combine molecular modeling, computer simulations & machine learning to explore new routes in physical chemistry, self-assembly & bioinspired materials.

Self-assembly & supramolecular chemistry

A few selected papers:
Nature Commun. 2017, 8, 147
ACS Nano 2017, 11, 1000-11

Stimuli responsive and reactive supramolecular systems

A few selected papers:
JPCB 2018, 122, 4169-4178
JACS 2014, 136, 5385-99

Out-of-equilibrium molecular systems

A few selected papers:
ACS Nano 2019, 13, 4, 4322-4334

Complex molecular systems – auto regulation & emerging properties

Defects in dynamic supramolecular materials

A few selected papers:
J. Phys. Chem. B 2020, 124, 3, 589-599

Our research is currently supported by

Giovanni M. Pavan LabFollow

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Parrinello Group @GroupParrinello·

8 Jul

A unified approach to enhanced sampling. We combine in one framework metadynamics, replica exchange, thermodynamic integration, umbrella sampling and much more... By @inve_michele, @PiaggiPablo and MP https://arxiv.org/abs/2007.03055

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Charly Empereur-mot @CEmpereurMot·

8 Jul

Bonded terms in CG models of even big molecules now automatically parametrized via Swarm-CG! This is expected to facilitate MD studies in nanomaterial science, notably. Also handles dihedrals & symmetries properly! GitHub: https://github.com/GMPavanLab/Swarm-CG Preprint: https://chemrxiv.org/articles/preprint/Swarm-CG_Automatic_Parametrization_of_Bonded_Termsin_Coarse-Grained_Models_of_Simple_to_Complex_Molecules_via_Fuzzy_Self-Tuning_Particle_Swarm_Optimization/12613427

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Giovanni M. Pavan Lab @LabPavan·

7 Jul

Sick of manually refining & optimizing coarse-grained models? Check this out!
Swarm-CG automatically & efficiently optimizes bonded terms in CG models of simple-to-complex molecules. Versatile, easy to use, works perfectly with e.g. MARTINI & Gromacs. Great work @CEmpereurMot!

ChemRxiv@ChemRxiv

Swarm-CG: Automatic Parametrization of Bonded Termsin Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-Tuning Particle Swarm Optimization by Giovanni M. Pavan & co-workers

https://doi.org/10.26434/chemrxiv.12613427.v1

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KorevaarLab @KorevaarLab·

1 Jul

Interested in joining our group and working on Emergent Phenomena in Life-like Active Matter @KorevaarLab ?
Please check out our recent opening: https://solliciteren.ru.nl/cgi-bin/share/og_pxs.pl?target=LI&recid=1106506. Both applications as a PhD student and post-doc are welcome! via @Radboud_Uni

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Prateek Dongare @Prateek_zz·

26 Jun

I am looking for two editors to join my team @NatureComms
Editorial experience is not required.
If you have a background in electrochemistry & excited about science, this could be for you. Please RT
@Chemjobber #Jobs @SpringerNature

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