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Themis: A Software to Assess Association Free Energies via Direct Estimative of Partition Functions

preprint
revised on 28.09.2020 and posted on 29.09.2020 by Felippe Mariano Colombari, Asdrubal Lozada-Blanco, Kalil Bernardino, Weverson Gomes, André Farias de Moura
We present the program Themis - a computer implementation of a standard statistical mechanics framework to compute free energies, average energies and entropic contributions for association processes of two atom-based structures. The partition functions are computed analytically using a discrete grid in the phase space, whose size and degree of coarseness can be controlled to allow efficient calculations and to achieve the desired level of accuracy. With this strategy, applications ranging from molecular recognition, chiral discrimination, surface adsorption and even the interactions involving molecules in electronic excited states can be handled.

Funding

CAPES - financial support

CNPq - financial support

FAPESP (processes 2012/15147-4, 2013/07296-2 and 2017/12063-8) - financial support

MEC/PET - fellowship

LNCC/MCTI - HPC resources of the SDumont supercomputer

Cloud@UFSCar - computational resources

History

Email Address of Submitting Author

felippe.colombari@lnbr.cnpem.br

Institution

Brazilian Biorenewables National Laboratory - Brazilian Center for Research in Energy and Materials

Country

Campinas, Brazil

ORCID For Submitting Author

0000-0002-5431-1301

Declaration of Conflict of Interest

The authors declare that there is no conflict of interest.

Version Notes

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